| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3542369
Max Phase: Preclinical
Molecular Formula: C19H17FN4O5
Molecular Weight: 400.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(OC[C@@H](C)O)cn2n[14cH]nc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12
Standard InChI: InChI=1S/C19H17FN4O5/c1-9(25)7-28-15-6-24-17(10(15)2)18(21-8-22-24)29-14-4-3-12-11(16(14)20)5-13(23-12)19(26)27/h3-6,8-9,23,25H,7H2,1-2H3,(H,26,27)/t9-/m1/s1/i8+2
Standard InChI Key: JEFQSGODDXULMW-XRVFKXFNSA-N
Associated Targets(Human)
Liver cytosol 144 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: 400.37 | Molecular Weight (Monoisotopic): 400.1183 | AlogP: 2.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.97 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: -0.54 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.70 |
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):