N-(3-(1-(biphenyl-3-yl)-1H-1,2,3-triazol-4-yl)propyl)-2-chloroacetimidamide

ID: ALA4547728

Chembl Id: CHEMBL4547728

PubChem CID: 155553395

Max Phase: Preclinical

Molecular Formula: C19H20ClN5

Molecular Weight: 353.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1cn(-c2cccc(-c3ccccc3)c2)nn1

Standard InChI:  InChI=1S/C19H20ClN5/c20-13-19(21)22-11-5-9-17-14-25(24-23-17)18-10-4-8-16(12-18)15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H2,21,22)

Standard InChI Key:  KKRHFNFLOSUOPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547728

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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: 353.86

Molecular Weight (Monoisotopic): 353.1407

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 66.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 3.54

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.29

Np Likeness Score: -1.42

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