Compound information

Natural Products
ZC1697401
Molecular Formula
C17H19N3O
Molecular Weight
281.152812228 g/mol
Structure
IUPAC Name
(3R)-3-benzyl-N-(3-pyridyl)pyrrolidine-1-carboxamide
InChI
InChI=1S/C17H19N3O/c21-17(19-16-7-4-9-18-12-16)20-10-8-15(13-20)11-14-5-2-1-3-6-14/h1-7,9,12,15H,8,10-11,13H2,(H,19,21)/t15-/m0/s1
InChI Key
IEQFYVGDZHFIAQ-HNNXBMFYSA-N
SMILES
O=C(Nc1cccnc1)N1CC[C@@H](Cc2ccccc2)C1
Source
ZINC000095403840

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 3
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 45.23 Å2 LogP 3.27
LogS -2.884 LogD 2.36


Absorption

Property Value Property Value
Pgp inhibitor 0.089 Pgp substrate 0.048
HIA 0.968 F20 % 0.99
F30 % 0.886 Caco-2 -4.71
MDCK -4.965


Distribution

Property Value Property Value
BBB Penetration 0.821 PPB 57.728
VD 1.304 Fu 0.742


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.95 CYP1A2 substrate 0.75
CYP2A6 substrate 0.803 CYP2B6 substrate 0.773
CYP2C19 inhibitor 0.684 CYP2C19 substrate 0.773
CYP2C8 substrate 0.72 CYP2C9 inhibitor 0.734
CYP2C9 substrate 0.964 CYP2D6 inhibitor 0.607
CYP2D6 substrate 0.989 CYP2E1 substrate 0.887
CYP3A4 inhibitor 0.762 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.783 CL 9.835


Toxicity

Property Value Property Value
hERG Blockers 0.535 Hepatotoxicity 0.904
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.047
FDAMDD 0.434 Skin Sensitization 0.999
Carcinogenicity 0.106 Eye Corrosion 0.002
Eye Irritation 0.571 Respiratory Toxicity 0.689


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.236 IGC50 3.332
LC50FM 3.156 LC50DM 1.506


Tox21 Pathway

Property Value Property Value
NR-AR 0.192 NR-AR-LBD 0.179
NR-AhR 0.593 NR-Aromatase 0.06
NR-ER 0.369 NR-ER-LBD 0.285
NR-PPAR-gamma 0.234 SR-ARE 0.582
SR-ATAD5 0.517 SR-HSE 0.299
SR-MMP 0.815 SR-p53 0.05


Similar covalent inhibitors

CI000984

Similarity Score: 0.60

CI001136

Similarity Score: 0.60

CI001860

Similarity Score: 0.59

CI001855

Similarity Score: 0.55

CI000778

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.