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ID: ALA3621310
Max Phase: Preclinical
Molecular Formula: C19H11F4N5S
Molecular Weight: 417.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c(-c3ccc(F)cc3)nc2s1
Standard InChI: InChI=1S/C19H11F4N5S/c1-9-27-28-16(15(26-18(28)29-9)10-2-5-12(20)6-3-10)17-24-13-7-4-11(19(21,22)23)8-14(13)25-17/h2-8H,1H3,(H,24,25)
Standard InChI Key: KJGYSNHXDUABHZ-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: 417.39 | Molecular Weight (Monoisotopic): 417.0671 | AlogP: 5.47 | #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: 10.44 | CX Basic pKa: 3.99 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.88 |
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):