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ID: ALA2377647
Max Phase: Preclinical
Molecular Formula: C13H7Br2NO2
Molecular Weight: 369.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2cc(Br)c(Br)[nH]2)oc2ccccc12
Standard InChI: InChI=1S/C13H7Br2NO2/c14-8-5-9(16-13(8)15)12-6-10(17)7-3-1-2-4-11(7)18-12/h1-6,16H
Standard InChI Key: NHSUAQYDBMEMRP-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
WRL68 207 Activities
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PA-1 704 Activities
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MCF7 126967 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 369.01 | Molecular Weight (Monoisotopic): 366.8844 | AlogP: 4.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.52 |
References
| 1. Rane RA, Sahu NU, Gutte SD, Mahajan AA, Shah CP, Bangalore P.. (2013) Synthesis and evaluation of novel marine bromopyrrole alkaloid-based hybrids as anticancer agents., 63 [PMID:23584542] [10.1016/j.ejmech.2013.03.029] |
Source
Source(1):