ID: ALA5278205
Chembl Id: CHEMBL5278205
Max Phase: Preclinical
Molecular Formula: C14H11ClN2O3
Molecular Weight: 290.71
Associated Items:
Canonical SMILES: O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O
Standard InChI: InChI=1S/C14H11ClN2O3/c15-10-3-1-9(2-4-10)7-13(18)17-12-8-16-6-5-11(12)14(19)20/h1-6,8H,7H2,(H,17,18)(H,19,20)
Standard InChI Key: BGMIWCIVXVXHDU-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 290.71 | Molecular Weight (Monoisotopic): 290.0458 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.83 | CX Basic pKa: 1.88 | CX LogP: 2.63 | CX LogD: -0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -1.28 |
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
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