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ID: ALA2426174
Max Phase: Preclinical
Molecular Formula: C18H12N8OS
Molecular Weight: 388.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
Standard InChI: InChI=1S/C18H12N8OS/c19-8-12-7-14(1-2-15(12)13-9-21-22-10-13)23-17(27)24-18-26-25-16(28-18)11-3-5-20-6-4-11/h1-7,9-10H,(H,21,22)(H2,23,24,26,27)
Standard InChI Key: PNYZVACPJDKKEE-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 (12174 Activities)
BLM Tchem Bloom syndrome protein (4248 Activities)
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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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Associated Targets(non-human)
Liver (8163 Activities)
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Plasma (6361 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: 388.42 | Molecular Weight (Monoisotopic): 388.0855 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.27 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.40 | CX Basic pKa: 3.05 | CX LogP: 2.19 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -2.38 |
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] |
| 2. PubChem BioAssay data set, |
Source
Source(2):