(Rac)-2-chloro-N-(3-(1-((2'-chlorobiphenyl-4-yl)methyl)-2,5-dioxoimidazolidin-4-yl)propyl)acetimidamide

ID: ALA4294328

Chembl Id: CHEMBL4294328

PubChem CID: 122225964

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N4O2

Molecular Weight: 433.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCC1NC(=O)N(Cc2ccc(-c3ccccc3Cl)cc2)C1=O

Standard InChI:  InChI=1S/C21H22Cl2N4O2/c22-12-19(24)25-11-3-6-18-20(28)27(21(29)26-18)13-14-7-9-15(10-8-14)16-4-1-2-5-17(16)23/h1-2,4-5,7-10,18H,3,6,11-13H2,(H2,24,25)(H,26,29)

Standard InChI Key:  LSNAUHNJCBRBES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4294328

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.34

Molecular Weight (Monoisotopic): 432.1120

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 85.29

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 9.95

CX LogP: 3.08

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: -0.78

References

1. Tjin CC, Wissner RF, Jamali H, Schepartz A, Ellman JA..  (2018)  Synthesis and Biological Evaluation of an Indazole-Based Selective Protein Arginine Deiminase 4 (PAD4) Inhibitor.,  9  (10): [PMID:30344909] [10.1021/acsmedchemlett.8b00283]

Source

Source(1):

• Scientific Literature