ID: ALA3763283
Chembl Id: CHEMBL3763283
PubChem CID: 127038219
Max Phase: Preclinical
Molecular Formula: C21H22ClIN2OS
Molecular Weight: 512.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2I)cc1Cl
Standard InChI: InChI=1S/C21H22ClIN2OS/c1-27(26)18-9-8-14(12-17(18)22)16(11-13-5-2-3-6-13)20-19(23)15-7-4-10-24-21(15)25-20/h4,7-10,12-13,16H,2-3,5-6,11H2,1H3,(H,24,25)
Standard InChI Key: IIOJERBJEUCALT-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: 512.84 | Molecular Weight (Monoisotopic): 512.0186 | AlogP: 6.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.74 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 2.71 | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.26 |
| 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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