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ID: ALA2426164
Max Phase: Preclinical
Molecular Formula: C15H9BrN6OS
Molecular Weight: 401.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
Standard InChI: InChI=1S/C15H9BrN6OS/c16-12-2-1-11(7-10(12)8-17)19-14(23)20-15-22-21-13(24-15)9-3-5-18-6-4-9/h1-7H,(H2,19,20,22,23)
Standard InChI Key: KGCHNQOSIQKNPR-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: 401.25 | Molecular Weight (Monoisotopic): 399.9742 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.59 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.40 | CX Basic pKa: 2.97 | CX LogP: 3.01 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -2.40 |
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):