ID: ALA1566165
Chembl Id: CHEMBL1566165
PubChem CID: 2214811
Max Phase: Preclinical
Molecular Formula: C23H22N4O3
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1
Standard InChI: InChI=1S/C23H22N4O3/c28-23(27-11-3-1-2-4-12-27)24-16-9-10-17-18(15-16)26-22(20-8-6-14-30-20)21(25-17)19-7-5-13-29-19/h5-10,13-15H,1-4,11-12H2,(H,24,28)
Standard InChI Key: GGRKZCFKHYAAJB-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: 402.45 | Molecular Weight (Monoisotopic): 402.1692 | AlogP: 5.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.09 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
