The store will not work correctly when cookies are disabled.
2-chloro-N-(3-(4,6-dichloro-1-(cyclopentylmethyl)-1H-indazol-3-yl)propyl)acetimidamide
ID: ALA4281015
Chembl Id: CHEMBL4281015
PubChem CID: 145981961
Max Phase: Preclinical
Molecular Formula: C18H23Cl3N4
Molecular Weight: 401.77
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)cc(Cl)c12
Standard InChI: InChI=1S/C18H23Cl3N4/c19-10-17(22)23-7-3-6-15-18-14(21)8-13(20)9-16(18)25(24-15)11-12-4-1-2-5-12/h8-9,12H,1-7,10-11H2,(H2,22,23)
Standard InChI Key: UINGFYBLDLRRIN-UHFFFAOYSA-N
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 401.77 | Molecular Weight (Monoisotopic): 400.0988 | AlogP: 5.27 | #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: 4.51 | CX LogD: 2.33 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.99 |
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] |