ID: ALA3422330
Chembl Id: CHEMBL3422330
PubChem CID: 118735515
Max Phase: Preclinical
Molecular Formula: C17H11FN4O2S
Molecular Weight: 354.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cn1c2ccccc2c2nnc(Sc3ccccc3F)nc21
Standard InChI: InChI=1S/C17H11FN4O2S/c18-11-6-2-4-8-13(11)25-17-19-16-15(20-21-17)10-5-1-3-7-12(10)22(16)9-14(23)24/h1-8H,9H2,(H,23,24)
Standard InChI Key: NIYAZDNHBFAEIA-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: 354.37 | Molecular Weight (Monoisotopic): 354.0587 | AlogP: 3.35 | #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: 3.59 | CX Basic pKa: 1.20 | CX LogP: 3.65 | CX LogD: 0.30 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.66 |
| 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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