ID: ALA1478825
Chembl Id: CHEMBL1478825
PubChem CID: 658939
Max Phase: Preclinical
Molecular Formula: C23H15N5O3
Molecular Weight: 409.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C23H15N5O3/c1-30-15-10-8-14(9-11-15)28-21(27-23(29)19-7-4-12-31-19)16(13-24)20-22(28)26-18-6-3-2-5-17(18)25-20/h2-12H,1H3,(H,27,29)
Standard InChI Key: NVEWRZOTEWLEOS-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: 409.41 | Molecular Weight (Monoisotopic): 409.1175 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.51 | CX Basic pKa: ┄ | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.62 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
