2-chloro-N-(3-(1-(cyclopentylmethyl)-1H-indazol-3-yl)propyl)acetimidamide

ID: ALA4290815

Chembl Id: CHEMBL4290815

PubChem CID: 145987120

Max Phase: Preclinical

Molecular Formula: C18H25ClN4

Molecular Weight: 332.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1nn(CC2CCCC2)c2ccccc12

Standard InChI:  InChI=1S/C18H25ClN4/c19-12-18(20)21-11-5-9-16-15-8-3-4-10-17(15)23(22-16)13-14-6-1-2-7-14/h3-4,8,10,14H,1-2,5-7,9,11-13H2,(H2,20,21)

Standard InChI Key:  GRZLMBNRDLTGCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4290815

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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: 332.88

Molecular Weight (Monoisotopic): 332.1768

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 53.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 3.30

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -0.87

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