ID: ALA3228318
Chembl Id: CHEMBL3228318
PubChem CID: 90668542
Max Phase: Preclinical
Molecular Formula: C17H16N4O2S
Molecular Weight: 340.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccc2nc(N)nc(S)c2c1)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C17H16N4O2S/c1-21(12-5-3-11(4-6-12)16(22)23)9-10-2-7-14-13(8-10)15(24)20-17(18)19-14/h2-8H,9H2,1H3,(H,22,23)(H3,18,19,20,24)
Standard InChI Key: VYTXMGRQBPMQBO-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 |
|---|
| Molecular Weight: 340.41 | Molecular Weight (Monoisotopic): 340.0994 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.34 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.72 | CX Basic pKa: 2.95 | CX LogP: 3.34 | CX LogD: 0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.14 |
| 1. Chen BK, Horváth C, Bertino JR.. (1979) Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines., 22 (5): [PMID:110930] [10.1021/jm00191a005] |
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