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2-chloro-N-(3-(6-chloro-1-(cyclopentylmethyl)-1H-indazol-3-yl)propyl)acetimidamide
ID: ALA4287405
Chembl Id: CHEMBL4287405
PubChem CID: 145990914
Max Phase: Preclinical
Molecular Formula: C18H24Cl2N4
Molecular Weight: 367.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)ccc12
Standard InChI: InChI=1S/C18H24Cl2N4/c19-11-18(21)22-9-3-6-16-15-8-7-14(20)10-17(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: OEKBYWLJMSERDL-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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: -0.92 |
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] |