(E)-N-(biphenyl-3-ylmethyl)-4-(2-chloroacetimidamido)but-2-enamide

ID: ALA4473416

Chembl Id: CHEMBL4473416

PubChem CID: 155536240

Max Phase: Preclinical

Molecular Formula: C19H20ClN3O

Molecular Weight: 341.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(CCl)NC/C=C/C(=O)NCc1cccc(-c2ccccc2)c1

Standard InChI:  InChI=1S/C19H20ClN3O/c20-13-18(21)22-11-5-10-19(24)23-14-15-6-4-9-17(12-15)16-7-2-1-3-8-16/h1-10,12H,11,13-14H2,(H2,21,22)(H,23,24)/b10-5+

Standard InChI Key:  UTLSDQLDTDZRJB-BJMVGYQFSA-N

Alternative Forms

1. Parent:

   

   ALA4473416

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.84

Molecular Weight (Monoisotopic): 341.1295

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 64.98

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 2.80

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.31

Np Likeness Score: -0.36

References

1. Jamali H, Khan HA, Tjin CC, Ellman JA..  (2016)  Cellular Activity of New Small Molecule Protein Arginine Deiminase 3 (PAD3) Inhibitors.,  7  (9): [PMID:27660689] [10.1021/acsmedchemlett.6b00215]

Source

Source(1):

• Scientific Literature