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ID: ALA298833
PubChem CID: 621706
Max Phase: Preclinical
Molecular Formula: C19H18BrP
Molecular Weight: 357.23
Molecule Type: Small molecule
Associated Items:
Synonyms: TPMP | Triphenylmethylphosphonium Bromide | SCHEMBL428964|CHEMBL298833|Bromo(methyl)triphenylphosphorane|bromo(methyl)-triphenylphosphorane|BKRKYEFQSANYGA-UHFFFAOYSA-N
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
Molfile:
RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 4.6167 -8.7167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -9.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -7.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -9.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -9.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -9.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -10.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -9.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -9.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -10.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -8.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -11.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 5 1 1 0 6 1 1 0 7 2 2 0 8 2 1 0 9 3 2 0 10 3 1 0 11 4 2 0 12 4 1 0 13 10 2 0 14 7 1 0 15 8 2 0 16 11 1 0 17 12 2 0 18 9 1 0 19 17 1 0 20 15 1 0 21 13 1 0 19 16 2 0 21 18 2 0 20 14 2 0 M END
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 |
Molecular Weight: 357.23 | Molecular Weight (Monoisotopic): 356.0329 | AlogP: 4.46 | #Rotatable Bonds: 3 |
Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
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] |
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