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ID: ALA3621308
Max Phase: Preclinical
Molecular Formula: C21H19N5OS
Molecular Weight: 389.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3sc(C)nn3c2-c2nc3c(C)c(C)ccc3[nH]2)cc1
Standard InChI: InChI=1S/C21H19N5OS/c1-11-5-10-16-17(12(11)2)23-20(22-16)19-18(14-6-8-15(27-4)9-7-14)24-21-26(19)25-13(3)28-21/h5-10H,1-4H3,(H,22,23)
Standard InChI Key: LGHZJMVXIYANTD-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: 389.48 | Molecular Weight (Monoisotopic): 389.1310 | AlogP: 4.93 | #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: 11.27 | CX Basic pKa: 4.93 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.33 |
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):