ID: ALA1392848
Chembl Id: CHEMBL1392848
PubChem CID: 3801816
Max Phase: Preclinical
Molecular Formula: C20H13NO5
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O
Standard InChI: InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
Standard InChI Key: UQERWVCWWZALRG-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 347.33 | Molecular Weight (Monoisotopic): 347.0794 | AlogP: 3.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.76 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.70 | CX Basic pKa: 2.94 | CX LogP: 2.66 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.63 |
| 1. PubChem BioAssay data set, |
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