ID: ALA3764854
Chembl Id: CHEMBL3764854
PubChem CID: 127038928
Max Phase: Preclinical
Molecular Formula: C15H12N2O3S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc(C(=O)c2cc3cccnc3[nH]2)cc1
Standard InChI: InChI=1S/C15H12N2O3S/c1-21(19,20)12-6-4-10(5-7-12)14(18)13-9-11-3-2-8-16-15(11)17-13/h2-9H,1H3,(H,16,17)
Standard InChI Key: PTYNOUCERAWTQI-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: 300.34 | Molecular Weight (Monoisotopic): 300.0569 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 2.81 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.13 |
| 1. Paczal A, Bálint B, Wéber C, Szabó ZB, Ondi L, Theret I, De Ceuninck F, Bernard C, Ktorza A, Perron-Sierra F, Kotschy A.. (2016) Structure-Activity Relationship of Azaindole-Based Glucokinase Activators., 59 (2): [PMID:26685731] [10.1021/acs.jmedchem.5b01594] |
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