ID: ALA1715775
Chembl Id: CHEMBL1715775
PubChem CID: 9319241
Max Phase: Preclinical
Molecular Formula: C23H19N3O5
Molecular Weight: 417.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1
Standard InChI: InChI=1S/C23H19N3O5/c1-25-21(27)19-16(22(28)29)12-17(15-10-6-7-11-18(15)31-2)24-20(19)26(23(25)30)13-14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,28,29)
Standard InChI Key: QLZGXRBPWGQEBL-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: 417.42 | Molecular Weight (Monoisotopic): 417.1325 | AlogP: 2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.42 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.13 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 0.39 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.98 |
| 1. PubChem BioAssay data set, |
Source(1):
