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ID: ALA2377634
Max Phase: Preclinical
Molecular Formula: C16H15Br2NO3
Molecular Weight: 429.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2cc(Br)c(Br)n2C)c(OC)c1
Standard InChI: InChI=1S/C16H15Br2NO3/c1-19-10(8-13(17)16(19)18)4-7-14(20)12-6-5-11(21-2)9-15(12)22-3/h4-9H,1-3H3/b7-4+
Standard InChI Key: HEEKOUFVQFLKNV-QPJJXVBHSA-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: 429.11 | Molecular Weight (Monoisotopic): 426.9419 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | 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: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 0.00 |
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):