ID: ALA550377
Max Phase: Preclinical
Molecular Formula: C15H10BrNO3
Molecular Weight: 332.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C1=Nc2c(oc3ccc(Br)cc23)/C(=C/C=O)O1
Standard InChI: InChI=1S/C15H10BrNO3/c1-2-3-13-17-14-10-8-9(16)4-5-11(10)20-15(14)12(19-13)6-7-18/h2-8H,1H3/b3-2+,12-6-
Standard InChI Key: DLLRICTZKPPQAQ-OBBGFGQDSA-N
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: 332.15 | Molecular Weight (Monoisotopic): 330.9844 | AlogP: 4.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.59 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 0.32 |
References
| 1. Tabuchi Y, Ando Y, Kanemura H, Kawasaki I, Ohishi T, Koida M, Fukuyama R, Nakamuta H, Ohta S, Nishide K, Ohishi Y.. (2009) Preparation of novel (Z)-4-ylidenebenzo[b]furo[3,2-d][1,3]oxazines and their biological activity., 17 (11): [PMID:19406645] [10.1016/j.bmc.2009.04.017] |
Source
Source(1):