ID: ALA1547938
Chembl Id: CHEMBL1547938
PubChem CID: 6028554
Max Phase: Preclinical
Molecular Formula: C17H11NO4
Molecular Weight: 293.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
Standard InChI: InChI=1S/C17H11NO4/c19-14-7-6-13-15-11(14)4-1-5-12(15)16(20)18(17(13)21)9-10-3-2-8-22-10/h1-8,19H,9H2
Standard InChI Key: VRUYSTBKLVDWHE-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: 293.28 | Molecular Weight (Monoisotopic): 293.0688 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.93 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.66 |
| 1. PubChem BioAssay data set, |
Source(1):
