ID: ALA1472277
Chembl Id: CHEMBL1472277
Cas Number: 764707-83-7
PubChem CID: 3257222
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O2
Molecular Weight: 326.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCc1ccc(Cl)cc1)c1cc(O)nc2ccccc12
Standard InChI: InChI=1S/C18H15ClN2O2/c19-13-7-5-12(6-8-13)9-10-20-18(23)15-11-17(22)21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,20,23)(H,21,22)
Standard InChI Key: ZRWNZENAMBUFTF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 326.78 | Molecular Weight (Monoisotopic): 326.0822 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.81 | CX Basic pKa: 0.27 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
Source(1):
