ID: ALA1553293
Chembl Id: CHEMBL1553293
PubChem CID: 4621376
Max Phase: Preclinical
Molecular Formula: C16H17NO3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOc1ccc(C(=O)Oc2cccnc2)cc1
Standard InChI: InChI=1S/C16H17NO3/c1-2-3-11-19-14-8-6-13(7-9-14)16(18)20-15-5-4-10-17-12-15/h4-10,12H,2-3,11H2,1H3
Standard InChI Key: BDHVAVGVQMGKCK-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: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.85 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.98 |
| 1. PubChem BioAssay data set, |
Source(1):
