| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3321820
Max Phase: Preclinical
Molecular Formula: C21H19N7O2
Molecular Weight: 401.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(N)n(-c2cccc(NC(=O)NC3CC3)c2)c2nc3ccccc3nc12
Standard InChI: InChI=1S/C21H19N7O2/c22-18-16(19(23)29)17-20(27-15-7-2-1-6-14(15)26-17)28(18)13-5-3-4-12(10-13)25-21(30)24-11-8-9-11/h1-7,10-11H,8-9,22H2,(H2,23,29)(H2,24,25,30)
Standard InChI Key: XJPBPKXDLBGCMY-UHFFFAOYSA-N
Associated Targets(Human)
Ephrin type-A receptor 3 1582 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: 401.43 | Molecular Weight (Monoisotopic): 401.1600 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 140.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.25 | CX Basic pKa: 1.01 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.82 |
References
| 1. Unzue A, Dong J, Lafleur K, Zhao H, Frugier E, Caflisch A, Nevado C.. (2014) Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation., 57 (15): [PMID:25076195] [10.1021/jm5009242] |
Source
Source(1):