ID: ALA3765579
Chembl Id: CHEMBL3765579
PubChem CID: 127039540
Max Phase: Preclinical
Molecular Formula: C15H13ClN2OS
Molecular Weight: 304.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+]([O-])c1ccc(Cc2cc3cccnc3[nH]2)cc1Cl
Standard InChI: InChI=1S/C15H13ClN2OS/c1-20(19)14-5-4-10(8-13(14)16)7-12-9-11-3-2-6-17-15(11)18-12/h2-6,8-9H,7H2,1H3,(H,17,18)
Standard InChI Key: GBXIQFQHGNREGI-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: 304.80 | Molecular Weight (Monoisotopic): 304.0437 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.74 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.50 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.61 |
| 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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