Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA345259
Max Phase: Preclinical
Molecular Formula: C20H24N6O
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
ID: ALA345259
Max Phase: Preclinical
Molecular Formula: C20H24N6O
Molecular Weight: 364.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1c1ccnc([C@@H](C)O)n1
Standard InChI: InChI=1S/C20H24N6O/c1-13-11-25(19-10-22-16-6-4-5-7-17(16)23-19)12-14(2)26(13)18-8-9-21-20(24-18)15(3)27/h4-10,13-15,27H,11-12H2,1-3H3/t13-,14+,15-/m1/s1
Standard InChI Key: LGJJRSPXKQJVCL-QLFBSQMISA-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 |
---|
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: 364.45 | Molecular Weight (Monoisotopic): 364.2012 | AlogP: 2.58 | #Rotatable Bonds: 3 |
Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.47 | CX Basic pKa: 4.69 | CX LogP: 3.68 | CX LogD: 3.68 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -0.90 |
1. Chu-Moyer MY, Ballinger WE, Beebe DA, Berger R, Coutcher JB, Day WW, Li J, Mylari BL, Oates PJ, Weekly RM.. (2002) Orally-effective, long-acting sorbitol dehydrogenase inhibitors: synthesis, structure-activity relationships, and in vivo evaluations of novel heterocycle-substituted piperazino-pyrimidines., 45 (2): [PMID:11784155] [10.1021/jm010440g] |
Source(1):