2-chloro-N-(3-(5-chloro-1-(cyclopentylmethyl)-1H-indazol-3-yl)propyl)acetimidamide

ID: ALA4279493

Chembl Id: CHEMBL4279493

PubChem CID: 145980075

Max Phase: Preclinical

Molecular Formula: C18H24Cl2N4

Molecular Weight: 367.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1nn(CC2CCCC2)c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C18H24Cl2N4/c19-11-18(21)22-9-3-6-16-15-10-14(20)7-8-17(15)24(23-16)12-13-4-1-2-5-13/h7-8,10,13H,1-6,9,11-12H2,(H2,21,22)

Standard InChI Key:  CSEXKHQXZVQZBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279493

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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: 367.32

Molecular Weight (Monoisotopic): 366.1378

AlogP: 4.62

#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: 3.91

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -1.07

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