ID: ALA34667
Chembl Id: CHEMBL34667
PubChem CID: 10155208
Max Phase: Preclinical
Molecular Formula: C18H24N6O2
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
Standard InChI: InChI=1S/C18H24N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-13,25H,9-10H2,1-4H3/t11-,12+,13-/m1/s1
Standard InChI Key: XYDZPCFWKALEAH-FRRDWIJNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 356.43 | Molecular Weight (Monoisotopic): 356.1961 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.34 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.32 | CX Basic pKa: 4.76 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.61 |
| 1. Chu-Moyer MY, Ballinger WE, Beebe DA, Coutcher JB, Day WW, Li J, Oates PJ, Weekly RM.. (2002) SAR and species/stereo-selective metabolism of the sorbitol dehydrogenase inhibitor, CP-470,711., 12 (11): [PMID:12031323] [10.1016/s0960-894x(02)00208-1] |
Source(1):
