ID: ALA3422329
Chembl Id: CHEMBL3422329
PubChem CID: 45921013
Max Phase: Preclinical
Molecular Formula: C14H14N4O2S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Sc1nnc2c3ccccc3n(CC(=O)O)c2n1
Standard InChI: InChI=1S/C14H14N4O2S/c1-8(2)21-14-15-13-12(16-17-14)9-5-3-4-6-10(9)18(13)7-11(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)
Standard InChI Key: KSZPGPSZOXPZTA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 302.36 | Molecular Weight (Monoisotopic): 302.0837 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.90 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: 2.71 | CX LogP: 2.27 | CX LogD: -0.68 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.61 |
| 1. Stefek M, Soltesova Prnova M, Majekova M, Rechlin C, Heine A, Klebe G.. (2015) Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold., 58 (6): [PMID:25695864] [10.1021/jm5015814] |
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