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ID: ALA3621642
Max Phase: Preclinical
Molecular Formula: C19H14ClN5OS
Molecular Weight: 395.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C19H14ClN5OS/c1-10-24-25-17(18-21-14-8-5-12(20)9-15(14)22-18)16(23-19(25)27-10)11-3-6-13(26-2)7-4-11/h3-9H,1-2H3,(H,21,22)
Standard InChI Key: KBACOAUAPVWNQW-UHFFFAOYSA-N
Associated Targets(Human)
ME-180 202 Activities
A-375 9258 Activities
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DU-145 51482 Activities
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A549 127892 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 395.88 | Molecular Weight (Monoisotopic): 395.0608 | AlogP: 4.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 3.98 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.63 |
References
| 1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B. (2014) Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers, 5 (11): [10.1039/C4MD00219A] |
Source
Source(1):