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ID: ALA2426177
Max Phase: Preclinical
Molecular Formula: C19H13N7OS
Molecular Weight: 387.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1ccc[nH]1
Standard InChI: InChI=1S/C19H13N7OS/c20-11-13-10-14(3-4-15(13)16-2-1-7-22-16)23-18(27)24-19-26-25-17(28-19)12-5-8-21-9-6-12/h1-10,22H,(H2,23,24,26,27)
Standard InChI Key: MHEJZOAPKKWZJF-UHFFFAOYSA-N
Associated Targets(Human)
BLM Tchem Bloom syndrome protein (4248 Activities)
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 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: 387.43 | Molecular Weight (Monoisotopic): 387.0902 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.38 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.40 | CX Basic pKa: 2.97 | CX LogP: 2.89 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -2.10 |
References
| 1. Rosenthal AS, Dexheimer TS, Gileadi O, Nguyen GH, Chu WK, Hickson ID, Jadhav A, Simeonov A, Maloney DJ.. (2013) Synthesis and SAR studies of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives as potent inhibitors of Bloom helicase., 23 (20): [PMID:24012121] [10.1016/j.bmcl.2013.08.025] |
Source
Source(1):