Compound information

Natural Products
NACP113216
Molecular Formula
C102H171N29O36S5
Molecular Weight
2538.104507792 g/mol
Structure
IUPAC Name
3-amino-5-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[(2,4-diamino-6-carboxy-3-oxo-hexanoyl)amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-[[2-[[1-[[1-[(1-carboxy-2-sulfanyl-ethyl)carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-6-methyl-4-oxo-octanoic acid
InChI
InChI=1S/C102H171N29O36S5/c1-10-48(5)76(95(161)118-60(34-47(3)4)85(151)125-69(46-171)99(165)166)127-88(154)64(41-134)126-100(167)102(49(6)11-2,80(146)55(106)36-74(143)144)130-92(158)58(19-13-15-30-104)116-82(148)57(20-16-31-110-101(108)109)117-96(162)77(50(7)136)128-90(156)66(43-168)114-72(140)37-111-81(147)61(35-52-22-24-53(138)25-23-52)119-97(163)78(51(8)137)129-91(157)68(45-170)124-89(155)67(44-169)123-83(149)56(18-12-14-29-103)115-86(152)62(39-132)121-87(153)63(40-133)120-84(150)59(28-33-172-9)113-71(139)38-112-93(159)70-21-17-32-131(70)98(164)65(42-135)122-94(160)75(107)79(145)54(105)26-27-73(141)142/h22-25,47-51,54-70,75-78,132-138,168-171H,10-21,26-46,103-107H2,1-9H3,(H,111,147)(H,112,159)(H,113,139)(H,114,140)(H,115,152)(H,116,148)(H,117,162)(H,118,161)(H,119,163)(H,120,150)(H,121,153)(H,122,160)(H,123,149)(H,124,155)(H,125,151)(H,126,167)(H,127,154)(H,128,156)(H,129,157)(H,130,158)(H,141,142)(H,143,144)(H,165,166)(H4,108,109,110)
InChI Key
QWBJKYHGJZKUEL-UHFFFAOYSA-N
SMILES
O=C(O)CCC(N)C(=O)C(N)C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(C)C)C(C)CC)CO)(C(=O)C(N)CC(=O)O)C(C)CC)CCCCN)CCCNC(=N)N)C(O)C)CS)CC2=CC=C(O)C=C2)C(O)C)CS)CS)CCCCN)CO)CO)CCSC)CO
CAS
105231-40-1
SuperClass
Class
SubClass
Source
CNP0332419

Warheads

Carbonyl
Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 172 Ring Count 2
Heteroatom Count 70 Rotatable Bond Count 84
Hydrogen Bond Acceptor Count 44 Hydrogen Bond Donor Count 42
Topological Polar Surface Area 1081.96 Å2 LogP -5.881
LogS -0.628 LogD -7.46


Absorption

Property Value Property Value
Pgp inhibitor 0.0 Pgp substrate 1.0
HIA 0.0 F20 % 0.0
F30 % 0.0 Caco-2 -11.566
MDCK -9.134


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB -61.429
VD -0.331 Fu -0.152


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.035
CYP2A6 substrate 0.113 CYP2B6 substrate 0.052
CYP2C19 inhibitor 0.0 CYP2C19 substrate 0.003
CYP2C8 substrate 0.005 CYP2C9 inhibitor 0.0
CYP2C9 substrate 0.008 CYP2D6 inhibitor 0.0
CYP2D6 substrate 0.003 CYP2E1 substrate 0.367
CYP3A4 inhibitor 0.0 CYP3A4 substrate 0.003


Excretion

Property Value Property Value
T1/2 0.996 CL 0.743


Toxicity

Property Value Property Value
hERG Blockers 0.0 Hepatotoxicity 0.082
Mutagenicity 0.999 Rat Oral Acute Toxicity 0.854
FDAMDD 0.026 Skin Sensitization 0.0
Carcinogenicity 0.0 Eye Corrosion 0.0
Eye Irritation 0.0 Respiratory Toxicity 0.981


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -19.937 IGC50 -0.382
LC50FM -93.838 LC50DM -22.364


Tox21 Pathway

Property Value Property Value
NR-AR 0.394 NR-AR-LBD 0.062
NR-AhR 0.0 NR-Aromatase 0.046
NR-ER 0.38 NR-ER-LBD 0.691
NR-PPAR-gamma 0.709 SR-ARE 0.914
SR-ATAD5 0.119 SR-HSE 0.0
SR-MMP 0.0 SR-p53 0.317


Similar covalent inhibitors

CI007675

Similarity Score: 0.54

CI007674

Similarity Score: 0.53

CI007671

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.