Compound information

Natural Products
ZC2993778
Molecular Formula
C29H29N7O2
Molecular Weight
507.238273168 g/mol
Structure
IUPAC Name
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-methyl-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
InChI
InChI=1S/C29H29N7O2/c1-20-17-24(33-29-31-15-13-26(35-29)22-8-5-14-30-19-22)11-12-25(20)34-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,34,38)(H,31,33,35)/b10-6+
InChI Key
GQDFAEDDGNDJJF-UXBLZVDNSA-N
SMILES
Cc1cc(Nc2nccc(-c3cccnc3)n2)ccc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1
Source
ZINC001875380161

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 38 Ring Count 4
Heteroatom Count 9 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 112.14 Å2 LogP 3.41
LogS -4.407 LogD 3.431


Absorption

Property Value Property Value
Pgp inhibitor 0.089 Pgp substrate 0.189
HIA 0.965 F20 % 0.929
F30 % 0.29 Caco-2 -4.906
MDCK -5.614


Distribution

Property Value Property Value
BBB Penetration 0.009 PPB 84.194
VD 1.375 Fu 1.918


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.996 CYP1A2 substrate 0.742
CYP2A6 substrate 0.18 CYP2B6 substrate 0.669
CYP2C19 inhibitor 0.185 CYP2C19 substrate 0.907
CYP2C8 substrate 0.931 CYP2C9 inhibitor 0.031
CYP2C9 substrate 0.628 CYP2D6 inhibitor 0.685
CYP2D6 substrate 0.951 CYP2E1 substrate 0.221
CYP3A4 inhibitor 0.834 CYP3A4 substrate 0.983


Excretion

Property Value Property Value
T1/2 0.391 CL 5.376


Toxicity

Property Value Property Value
hERG Blockers 0.104 Hepatotoxicity 0.826
Mutagenicity 0.023 Rat Oral Acute Toxicity 0.042
FDAMDD 0.923 Skin Sensitization 0.965
Carcinogenicity 0.014 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.994


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.617 IGC50 4.359
LC50FM -1.216 LC50DM 2.265


Tox21 Pathway

Property Value Property Value
NR-AR 0.204 NR-AR-LBD 0.359
NR-AhR 0.977 NR-Aromatase 0.71
NR-ER 0.823 NR-ER-LBD 0.581
NR-PPAR-gamma 0.917 SR-ARE 0.95
SR-ATAD5 0.832 SR-HSE 0.69
SR-MMP 0.967 SR-p53 0.902


Similar covalent inhibitors

CI004851

Similarity Score: 0.91

CI004568

Similarity Score: 0.57

CI001541

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.