| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409024
Max Phase: Preclinical
Molecular Formula: C21H20N6O2S
Molecular Weight: 420.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1
Standard InChI: InChI=1S/C21H20N6O2S/c1-14-10-24-21(26-19(14)18-4-3-9-30-18)27-17(13-29-2)16(12-25-27)20(28)23-11-15-5-7-22-8-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)
Standard InChI Key: BROODMBBHUGCOU-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Probable G-protein coupled receptor 142 378 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhesus monkey 3147 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 8163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.50 | Molecular Weight (Monoisotopic): 420.1368 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 5.02 | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -2.13 |
References
| 1. Toda N, Hao X, Ogawa Y, Oda K, Yu M, Fu Z, Chen Y, Kim Y, Lizarzaburu M, Lively S, Lawlis S, Murakoshi M, Nara F, Watanabe N, Reagan JD, Tian H, Fu A, Motani A, Liu Q, Lin YJ, Zhuang R, Xiong Y, Fan P, Medina J, Li L, Izumi M, Okuyama R, Shibuya S.. (2013) Potent and Orally Bioavailable GPR142 Agonists as Novel Insulin Secretagogues for the Treatment of Type 2 Diabetes., 4 (8): [PMID:24900747] [10.1021/ml400186z] |
Source
Source(1):