ID: ALA298833
Max Phase: Preclinical
Molecular Formula: C19H18BrP
Molecular Weight: 357.23
Molecule Type: Small molecule
Associated Items:
Synonyms (2): TPMP | Triphenylmethylphosphonium Bromide
Synonyms from Alternative Forms(2):
Canonical SMILES: CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C19H18BrP/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
Standard InChI Key: BKRKYEFQSANYGA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 357.23 | Molecular Weight (Monoisotopic): 356.0329 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -0.06 |
| 1. Selassie CD, Hansch C, Khwaja TA.. (1990) Structure-activity relationships of antineoplastic agents in multidrug resistance., 33 (7): [PMID:2362268] [10.1021/jm00169a014] |
| 2. Bolognesi ML, Bixel MG, Marucci G, Bartolini M, Krauss M, Angeli P, Antonello A, Rosini M, Tumiatti V, Hucho F, Melchiorre C.. (2002) Structure-activity relationships of methoctramine-related polyamines as muscular nicotinic receptor noncompetitive antagonists. 3. Effect of inserting the tetraamine backbone into a macrocyclic structure., 45 (15): [PMID:12109912] [10.1021/jm020835f] |
Source(1):
