Compound information

Natural Products
ZC1623621
Molecular Formula
C38H62N6O9
Molecular Weight
746.457827564 g/mol
Structure
IUPAC Name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-(tert-butoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoate
InChI
InChI=1S/C38H62N6O9/c1-9-24(4)31(34(48)41-29(21-23(2)3)36(50)52-8)43-32(46)28(22-25-15-17-26(45)18-16-25)40-33(47)30-14-12-20-44(30)35(49)27(13-10-11-19-39)42-37(51)53-38(5,6)7/h15-18,23-24,27-31,45H,9-14,19-22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,51)(H,43,46)/t24-,27-,28-,29-,30-,31-/m0/s1
InChI Key
AUHQZSDJRFBFIE-RKIKPYJTSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
Source
ZINC000150663561

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 53 Ring Count 2
Heteroatom Count 15 Rotatable Bond Count 19
Hydrogen Bond Acceptor Count 10 Hydrogen Bond Donor Count 6
Topological Polar Surface Area 218.49 Å2 LogP 3.644
LogS -3.957 LogD 3.825


Absorption

Property Value Property Value
Pgp inhibitor 0.017 Pgp substrate 0.993
HIA 0.0 F20 % 0.813
F30 % 0.0 Caco-2 -6.529
MDCK -5.81


Distribution

Property Value Property Value
BBB Penetration 0.0 PPB 56.666
VD 0.7 Fu 1.34


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.352
CYP2A6 substrate 0.398 CYP2B6 substrate 0.496
CYP2C19 inhibitor 0.028 CYP2C19 substrate 0.992
CYP2C8 substrate 0.547 CYP2C9 inhibitor 0.001
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.845 CYP2E1 substrate 0.339
CYP3A4 inhibitor 0.031 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.906 CL 6.36


Toxicity

Property Value Property Value
hERG Blockers 0.039 Hepatotoxicity 0.628
Mutagenicity 0.047 Rat Oral Acute Toxicity 0.057
FDAMDD 0.752 Skin Sensitization 0.0
Carcinogenicity 0.001 Eye Corrosion 0.004
Eye Irritation 0.034 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.798 IGC50 2.899
LC50FM -5.968 LC50DM 4.084


Tox21 Pathway

Property Value Property Value
NR-AR 0.303 NR-AR-LBD 0.324
NR-AhR 0.002 NR-Aromatase 0.9
NR-ER 0.508 NR-ER-LBD 0.732
NR-PPAR-gamma 0.516 SR-ARE 0.71
SR-ATAD5 0.407 SR-HSE 0.494
SR-MMP 0.933 SR-p53 0.592


Similar covalent inhibitors

CI007671

Similarity Score: 0.61

CI007675

Similarity Score: 0.59

CI007674

Similarity Score: 0.58

CI007673

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.