| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4106242
Max Phase: Preclinical
Molecular Formula: C21H24N8
Molecular Weight: 388.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N)C5)c34)cnn2C)cc1
Standard InChI: InChI=1S/C21H24N8/c1-13-4-6-14(7-5-13)19-16(10-25-27(19)2)18-17-20(28(3)26-18)23-12-24-21(17)29-9-8-15(22)11-29/h4-7,10,12,15H,8-9,11,22H2,1-3H3/t15-/m0/s1
Standard InChI Key: RXDAAEYRXNNICB-HNNXBMFYSA-N
Associated Targets(Human)
Cytochrome P450 3A5 525 Activities
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: 388.48 | Molecular Weight (Monoisotopic): 388.2124 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.68 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.83 | CX LogP: 2.26 | CX LogD: -0.07 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.37 |
References
| 1. Walsky RL, Obach RS, Hyland R, Kang P, Zhou S, West M, Geoghegan KF, Helal CJ, Walker GS, Goosen TC, Zientek MA.. (2012) Selective mechanism-based inactivation of CYP3A4 by CYP3cide (PF-04981517) and its utility as an in vitro tool for delineating the relative roles of CYP3A4 versus CYP3A5 in the metabolism of drugs., 40 (9): [PMID:22645092] [10.1124/dmd.112.045302] |
Source
Source(1):