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ID: ALA3621647
Max Phase: Preclinical
Molecular Formula: C19H15N5S
Molecular Weight: 345.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(-c3c(-c4ccccc4)nc4sc(C)nn34)nc2c1
Standard InChI: InChI=1S/C19H15N5S/c1-11-8-9-14-15(10-11)21-18(20-14)17-16(13-6-4-3-5-7-13)22-19-24(17)23-12(2)25-19/h3-10H,1-2H3,(H,20,21)
Standard InChI Key: LKYFFKSEHBRKEU-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: 345.43 | Molecular Weight (Monoisotopic): 345.1048 | AlogP: 4.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 4.62 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.68 |
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):