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ID: ALA2377645
Max Phase: Preclinical
Molecular Formula: C15H13Br2NO3
Molecular Weight: 415.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2cc(Br)c(Br)[nH]2)c(OC)c1
Standard InChI: InChI=1S/C15H13Br2NO3/c1-20-10-4-5-11(14(8-10)21-2)13(19)6-3-9-7-12(16)15(17)18-9/h3-8,18H,1-2H3/b6-3+
Standard InChI Key: KXOWPFGZKIIHQE-ZZXKWVIFSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.08 | Molecular Weight (Monoisotopic): 412.9262 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 0.31 |
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):