ID: ALA1424694
Chembl Id: CHEMBL1424694
PubChem CID: 6104167
Max Phase: Preclinical
Molecular Formula: C21H14ClN3O4
Molecular Weight: 407.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1
Standard InChI: InChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/b18-12+
Standard InChI Key: NWGYQTVHIXHPJH-LDADJPATSA-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: 407.81 | Molecular Weight (Monoisotopic): 407.0673 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.64 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.97 | CX Basic pKa: ┄ | CX LogP: 3.70 | CX LogD: 0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.47 |
| 1. PubChem BioAssay data set, |
Source(1):
