ID: ALA5276897
Chembl Id: CHEMBL5276897
Max Phase: Preclinical
Molecular Formula: C18H15Cl2NOS
Molecular Weight: 364.30
Associated Items:
Canonical SMILES: Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O
Standard InChI: InChI=1S/C18H15Cl2NOS/c1-12-4-2-6-16(19)14(12)10-15-17(22)7-8-21(18(15)20)11-13-5-3-9-23-13/h2-9H,10-11H2,1H3
Standard InChI Key: IBQFWCCKOQVYQS-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: 364.30 | Molecular Weight (Monoisotopic): 363.0251 | AlogP: 5.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 22.00 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.45 |
| 1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
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