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SID24819891
ID: ALA1586135
Chembl Id: CHEMBL1586135
Cas Number: 158941-09-4
PubChem CID: 1477242
Max Phase: Preclinical
Molecular Formula: C17H13ClN2O2
Molecular Weight: 312.76
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)20-16(10-15(19-20)17(21)22)12-4-6-13(18)7-5-12/h2-10H,1H3,(H,21,22)
Standard InChI Key: CUHBVUBREUIUDP-UHFFFAOYSA-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: 312.76 | Molecular Weight (Monoisotopic): 312.0666 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.16 | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
