ID: ALA1348345
Chembl Id: CHEMBL1348345
PubChem CID: 5076890
Max Phase: Preclinical
Molecular Formula: C21H19N3O3
Molecular Weight: 361.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C21H19N3O3/c1-2-3-10-22-21(25)14-8-9-15-16(13-14)24-20(18-7-5-12-27-18)19(23-15)17-6-4-11-26-17/h4-9,11-13H,2-3,10H2,1H3,(H,22,25)
Standard InChI Key: GDCWSBKEJDSGAK-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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| Molecular Weight: 361.40 | Molecular Weight (Monoisotopic): 361.1426 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.17 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
