| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1642695
Max Phase: Preclinical
Molecular Formula: C21H15N5O9
Molecular Weight: 481.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-644750
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O
Standard InChI: InChI=1S/C21H15N5O9/c1-35-21(32)17(28)14(16(27)20(31)23-10-4-2-9(3-5-10)18(22)29)15-19(30)25-13-8-11(26(33)34)6-7-12(13)24-15/h2-8,14H,1H3,(H2,22,29)(H,23,31)(H,25,30)
Standard InChI Key: VACROMXIMPENFB-UHFFFAOYSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 7 89 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: 481.38 | Molecular Weight (Monoisotopic): 481.0870 | AlogP: 0.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 221.78 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: -0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.13 | Np Likeness Score: -0.97 |
References
| 1. Ambaye ND, Gunzburg MJ, Lim RC, Price JT, Wilce MC, Wilce JA.. (2011) Benzopyrazine derivatives: A novel class of growth factor receptor bound protein 7 antagonists., 19 (1): [PMID:21134757] [10.1016/j.bmc.2010.10.030] |
Source
Source(1):