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ID: ALA3621639
Max Phase: Preclinical
Molecular Formula: C20H17N5OS
Molecular Weight: 375.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(C)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C20H17N5OS/c1-11-4-9-15-16(10-11)22-19(21-15)18-17(13-5-7-14(26-3)8-6-13)23-20-25(18)24-12(2)27-20/h4-10H,1-3H3,(H,21,22)
Standard InChI Key: MFZNPDMTEHWVFG-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: 375.46 | Molecular Weight (Monoisotopic): 375.1154 | AlogP: 4.63 | #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: 10.80 | CX Basic pKa: 4.62 | CX LogP: 4.53 | CX LogD: 4.52 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.55 |
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):