ID: ALA2447931
Max Phase: Preclinical
Molecular Formula: C28H17Br2N3O4
Molecular Weight: 619.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Br)cc4)cc3C2=O)cc1
Standard InChI: InChI=1S/C28H17Br2N3O4/c29-18-4-8-20(9-5-18)31-25(34)16-1-12-22(13-2-16)33-27(36)23-14-3-17(15-24(23)28(33)37)26(35)32-21-10-6-19(30)7-11-21/h1-15H,(H,31,34)(H,32,35)
Standard InChI Key: MVLYPCUYRHIJSV-UHFFFAOYSA-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: 619.27 | Molecular Weight (Monoisotopic): 616.9586 | AlogP: 6.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.99 | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.08 |
References
| 1. Unpublished dataset, |
Source
Source(1):