ID: ALA1734301
Chembl Id: CHEMBL1734301
Cas Number: 66532-88-5
PubChem CID: 1011264
Max Phase: Preclinical
Molecular Formula: C22H16N2O6
Molecular Weight: 404.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C22H16N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
Standard InChI Key: DKCKVYZVRRUUQF-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 |
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| Molecular Weight: 404.38 | Molecular Weight (Monoisotopic): 404.1008 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.80 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.61 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: -3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.55 |
| 1. PubChem BioAssay data set, |
Source(1):
