| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3542356
Max Phase: Preclinical
Molecular Formula: C19H19FN4O4
Molecular Weight: 386.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(OC[C@@H](C)O)cn2n[14cH]nc(Oc3ccc4[nH]c(CO)cc4c3F)c12
Standard InChI: InChI=1S/C19H19FN4O4/c1-10(26)8-27-16-6-24-18(11(16)2)19(21-9-22-24)28-15-4-3-14-13(17(15)20)5-12(7-25)23-14/h3-6,9-10,23,25-26H,7-8H2,1-2H3/t10-/m1/s1/i9+2
Standard InChI Key: NRYXTTFKQXSWLA-MBDBZQQCSA-N
Associated Targets(Human)
Liver cytosol 144 Activities
Liver microsome 8277 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 386.38 | Molecular Weight (Monoisotopic): 386.1390 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.48 |
References
| 1. Gong J, Gan J, Iyer RA.. (2012) Identification of the oxidative and conjugative enzymes involved in the biotransformation of brivanib., 40 (1): [PMID:21989950] [10.1124/dmd.111.042457] |
Source
Source(1):