ID: ALA1334591
Chembl Id: CHEMBL1334591
PubChem CID: 2998795
Max Phase: Preclinical
Molecular Formula: C27H21N3O6
Molecular Weight: 483.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C27H21N3O6/c1-15(2)13-19(30-26(32)16-7-3-4-8-17(16)27(30)33)24(31)29-25-18(14-28)22(20-9-5-11-34-20)23(36-25)21-10-6-12-35-21/h3-12,15,19H,13H2,1-2H3,(H,29,31)
Standard InChI Key: XDQWTQAZISXETO-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: 483.48 | Molecular Weight (Monoisotopic): 483.1430 | AlogP: 5.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.05 | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.00 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
