N-(3-(5-(biphenyl-3-yl)-4-chloro-1H-imidazol-2-yl)propyl)-2-chloroacetimidamide

ID: ALA4449566

Chembl Id: CHEMBL4449566

PubChem CID: 155520618

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N4

Molecular Weight: 387.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1nc(Cl)c(-c2cccc(-c3ccccc3)c2)[nH]1

Standard InChI:  InChI=1S/C20H20Cl2N4/c21-13-17(23)24-11-5-10-18-25-19(20(22)26-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,23,24)(H,25,26)

Standard InChI Key:  CCJHJEGQQRESRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449566

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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: 387.31

Molecular Weight (Monoisotopic): 386.1065

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 64.56

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 9.94

CX LogP: 3.98

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: -0.78

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