Compound information

Natural Products
ZC161537
Molecular Formula
C30H48N8O8
Molecular Weight
648.359510496 g/mol
Structure
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-(tert-butoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid
InChI
InChI=1S/C30H48N8O8/c1-18(2)14-21(25(41)37-20(27(43)44)12-9-13-33-28(31)32)38-26(42)22(15-19-10-7-6-8-11-19)36-24(40)17-34-23(39)16-35-29(45)46-30(3,4)5/h6-8,10-11,18,20-22H,9,12-17H2,1-5H3,(H,34,39)(H,35,45)(H,36,40)(H,37,41)(H,38,42)(H,43,44)(H4,31,32,33)/t20-,21-,22-/m0/s1
InChI Key
SFEMUUMEPTYWHN-FKBYEOEOSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Source
ZINC000239203358

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 46 Ring Count 1
Heteroatom Count 16 Rotatable Bond Count 18
Hydrogen Bond Acceptor Count 8 Hydrogen Bond Donor Count 9
Topological Polar Surface Area 253.93 Å2 LogP 0.68
LogS -3.257 LogD 0.533


Absorption

Property Value Property Value
Pgp inhibitor 0.0 Pgp substrate 0.993
HIA 0.0 F20 % 0.0
F30 % 0.0 Caco-2 -7.128
MDCK -6.036


Distribution

Property Value Property Value
BBB Penetration 0.673 PPB 77.552
VD 0.348 Fu 0.577


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.309
CYP2A6 substrate 0.373 CYP2B6 substrate 0.379
CYP2C19 inhibitor 0.05 CYP2C19 substrate 0.939
CYP2C8 substrate 0.363 CYP2C9 inhibitor 0.001
CYP2C9 substrate 0.991 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.321 CYP2E1 substrate 0.331
CYP3A4 inhibitor 0.0 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.885 CL 3.242


Toxicity

Property Value Property Value
hERG Blockers 0.783 Hepatotoxicity 0.003
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.012
FDAMDD 0.136 Skin Sensitization 0.0
Carcinogenicity 0.0 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.045


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -2.647 IGC50 1.511
LC50FM 0.034 LC50DM -0.664


Tox21 Pathway

Property Value Property Value
NR-AR 0.267 NR-AR-LBD 0.339
NR-AhR 0.003 NR-Aromatase 0.052
NR-ER 0.407 NR-ER-LBD 0.377
NR-PPAR-gamma 0.374 SR-ARE 0.329
SR-ATAD5 0.376 SR-HSE 0.106
SR-MMP 0.013 SR-p53 0.104


Similar covalent inhibitors

CI002792

Similarity Score: 0.53

CI002933

Similarity Score: 0.53

CI002930

Similarity Score: 0.52

CI002881

Similarity Score: 0.51

CI002884

Similarity Score: 0.51

CI002931

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.