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SID26662420
ID: ALA2007438
Chembl Id: CHEMBL2007438
Cas Number: 304909-50-0
PubChem CID: 6884915
Max Phase: Preclinical
Molecular Formula: C17H21ClN4
Molecular Weight: 316.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1cccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
Standard InChI: InChI=1S/C17H21ClN4/c1-20-8-4-6-16(20)13-19-22-11-9-21(10-12-22)14-15-5-2-3-7-17(15)18/h2-8,13H,9-12,14H2,1H3/b19-13+
Standard InChI Key: WAPTVQITJCEQMB-CPNJWEJPSA-N
Associated Targets(Human)
Associated Targets(non-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: 316.84 | Molecular Weight (Monoisotopic): 316.1455 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.16 | CX LogP: 2.97 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
