ID: ALA3276162
Chembl Id: CHEMBL3276162
PubChem CID: 12292015
Max Phase: Preclinical
Molecular Formula: C28H42Br2N2O4
Molecular Weight: 470.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCOCC)cc2)cc1.[Br-].[Br-]
Standard InChI: InChI=1S/C28H42N2O4.2BrH/c1-7-33-19-17-29(3,4)21-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)22-30(5,6)18-20-34-8-2;;/h9-16H,7-8,17-22H2,1-6H3;2*1H/q+2;;/p-2
Standard InChI Key: BRKQCTCKULNSJM-UHFFFAOYSA-L
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 470.65 | Molecular Weight (Monoisotopic): 470.3134 | AlogP: 3.94 | #Rotatable Bonds: 15 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -5.19 | CX LogD: -5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.17 |
| 1. Haarstad VB, Domer FR, Chihal DM, Rege AB, Charles HC.. (1976) Synthesis and structure-toxicity relationships of three new stable analogues of acetyl-seco-hemicholinium-3., 19 (6): [PMID:950641] [10.1021/jm00228a004] |
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