ID: ALA2147197
Chembl Id: CHEMBL2147197
PubChem CID: 22029877
Max Phase: Preclinical
Molecular Formula: C15H22N6O2
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C
Standard InChI: InChI=1S/C15H22N6O2/c1-10(2)4-7-21-11-12(19(3)15(23)18-13(11)22)17-14(21)20-8-5-16-6-9-20/h4,16H,5-9H2,1-3H3,(H,18,22,23)
Standard InChI Key: PMTZAIAYDGLNMJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 318.38 | Molecular Weight (Monoisotopic): 318.1804 | AlogP: -0.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.95 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.56 | CX Basic pKa: 8.71 | CX LogP: 0.52 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.99 |
| 1. Ikuma Y, Hochigai H, Kimura H, Nunami N, Kobayashi T, Uchiyama K, Furuta Y, Sakai M, Horiguchi M, Masui Y, Okazaki K, Sato Y, Nakahira H.. (2012) Discovery of 3H-imidazo[4,5-c]quinolin-4(5H)-ones as potent and selective dipeptidyl peptidase IV (DPP-4) inhibitors., 20 (19): [PMID:22938786] [10.1016/j.bmc.2012.07.046] |
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