N-(3-(5-(biphenyl-3-yl)-1H-imidazol-2-yl)propyl)-2-chloroacetimidamide

ID: ALA4468883

Chembl Id: CHEMBL4468883

PubChem CID: 146680924

Max Phase: Preclinical

Molecular Formula: C20H21ClN4

Molecular Weight: 352.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1ncc(-c2cccc(-c3ccccc3)c2)[nH]1

Standard InChI:  InChI=1S/C20H21ClN4/c21-13-19(22)23-11-5-10-20-24-14-18(25-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-4,6-9,12,14H,5,10-11,13H2,(H2,22,23)(H,24,25)

Standard InChI Key:  CIUJUXIRJKCLNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468883

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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: 352.87

Molecular Weight (Monoisotopic): 352.1455

AlogP: 4.48

#Rotatable Bonds: 7

Polar Surface Area: 64.56

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.58

CX Basic pKa: 9.95

CX LogP: 3.27

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.25

Np Likeness Score: -0.82

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