Compound information

Natural Products
ZC3409833
Molecular Formula
C31H28ClN7O2
Molecular Weight
565.199300816 g/mol
Structure
IUPAC Name
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
InChI
InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
InChI Key
OBJNFLYHUXWUPF-IZZDOVSWSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
Source
ZINC000149984972

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 41 Ring Count 5
Heteroatom Count 10 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 6 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 115.04 Å2 LogP 5.017
LogS -6.496 LogD 4.17


Absorption

Property Value Property Value
Pgp inhibitor 0.136 Pgp substrate 0.395
HIA 0.966 F20 % 0.97
F30 % 0.511 Caco-2 -5.155
MDCK -5.65


Distribution

Property Value Property Value
BBB Penetration 0.001 PPB 98.116
VD 1.323 Fu 1.899


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.992 CYP1A2 substrate 0.76
CYP2A6 substrate 0.255 CYP2B6 substrate 0.719
CYP2C19 inhibitor 0.165 CYP2C19 substrate 0.835
CYP2C8 substrate 0.909 CYP2C9 inhibitor 0.098
CYP2C9 substrate 0.864 CYP2D6 inhibitor 0.701
CYP2D6 substrate 0.966 CYP2E1 substrate 0.291
CYP3A4 inhibitor 0.797 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.343 CL 4.866


Toxicity

Property Value Property Value
hERG Blockers 0.113 Hepatotoxicity 0.969
Mutagenicity 0.153 Rat Oral Acute Toxicity 0.01
FDAMDD 0.942 Skin Sensitization 0.466
Carcinogenicity 0.16 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.908


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.593 IGC50 5.008
LC50FM -7.253 LC50DM 1.146


Tox21 Pathway

Property Value Property Value
NR-AR 0.277 NR-AR-LBD 0.563
NR-AhR 0.994 NR-Aromatase 0.833
NR-ER 0.832 NR-ER-LBD 0.757
NR-PPAR-gamma 0.951 SR-ARE 0.955
SR-ATAD5 0.869 SR-HSE 0.839
SR-MMP 0.959 SR-p53 0.96


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CI004562

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Similar covalent drugs

No similar covalent drugs found for this compound.