2-chloro-N-(3-(4,5,6-trichloro-1-(cyclopentylmethyl)-1H-indazol-3-yl)propyl)acetimidamide

ID: ALA4285256

Chembl Id: CHEMBL4285256

PubChem CID: 145993061

Max Phase: Preclinical

Molecular Formula: C18H22Cl4N4

Molecular Weight: 436.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)c(Cl)c(Cl)c12

Standard InChI:  InChI=1S/C18H22Cl4N4/c19-9-15(23)24-7-3-6-13-16-14(8-12(20)17(21)18(16)22)26(25-13)10-11-4-1-2-5-11/h8,11H,1-7,9-10H2,(H2,23,24)

Standard InChI Key:  YJCXFUBIGJOCHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285256

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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: 436.21

Molecular Weight (Monoisotopic): 434.0599

AlogP: 5.92

#Rotatable Bonds: 7

Polar Surface Area: 53.70

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 5.11

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -0.77

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