ID: ALA2087040
Max Phase: Preclinical
Molecular Formula: C17H14BrN3O2
Molecular Weight: 372.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc2ccccc2c1Br)N/N=C/c1ccc[nH]1
Standard InChI: InChI=1S/C17H14BrN3O2/c18-17-14-6-2-1-4-12(14)7-8-15(17)23-11-16(22)21-20-10-13-5-3-9-19-13/h1-10,19H,11H2,(H,21,22)/b20-10+
Standard InChI Key: NTKDFJBJNPDFSS-KEBDBYFISA-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: 372.22 | Molecular Weight (Monoisotopic): 371.0269 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 1.15 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.51 |
References
| 1. Germain AR, Carmody LC, Morgan B, Fernandez C, Forbeck E, Lewis TA, Nag PP, Ting A, VerPlank L, Feng Y, Perez JR, Dandapani S, Palmer M, Lander ES, Gupta PB, Schreiber SL, Munoz B.. (2012) Identification of a selective small molecule inhibitor of breast cancer stem cells., 22 (10): [PMID:22503247] [10.1016/j.bmcl.2012.01.035] |
Source
Source(1):