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ID: ALA3621648
Max Phase: Preclinical
Molecular Formula: C19H13ClFN5S
Molecular Weight: 397.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(Cl)c(F)cc3[nH]2)cc1
Standard InChI: InChI=1S/C19H13ClFN5S/c1-9-3-5-11(6-4-9)16-17(26-19(24-16)27-10(2)25-26)18-22-14-7-12(20)13(21)8-15(14)23-18/h3-8H,1-2H3,(H,22,23)
Standard InChI Key: VZWJEOPEAVEMKN-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: 397.87 | Molecular Weight (Monoisotopic): 397.0564 | AlogP: 5.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 4.26 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.95 |
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):