ID: ALA2074659
Max Phase: Unknown
Molecular Formula: C19H32BrNO
Molecular Weight: 290.47
Molecule Type: Small molecule
Associated Items:
Synonyms (3): Darstine | Mepiperphenidol bromide | NSC-17126
Synonyms from Alternative Forms(3):
Canonical SMILES: CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
Standard InChI: InChI=1S/C19H32NO.BrH/c1-16(2)19(17-10-6-4-7-11-17)18(21)12-15-20(3)13-8-5-9-14-20;/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: CALMOSBYAPVNLT-UHFFFAOYSA-M
| 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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| 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: 290.47 | Molecular Weight (Monoisotopic): 290.2478 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.58 | CX LogD: -0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: 0.21 |
| 1. Gorboulev V, Ulzheimer JC, Akhoundova A, Ulzheimer-Teuber I, Karbach U, Quester S, Baumann C, Lang F, Busch AE, Koepsell H.. (1997) Cloning and characterization of two human polyspecific organic cation transporters., 16 (1): [PMID:9260930] [10.1089/dna.1997.16.871] |
| 2. Gründemann D, Gorboulev V, Gambaryan S, Veyhl M, Koepsell H.. (1994) Drug excretion mediated by a new prototype of polyspecific transporter., 372 (1): [PMID:7990927] [10.1038/372549a0] |
| 3. Arndt P, Volk C, Gorboulev V, Budiman T, Popp C, Ulzheimer-Teuber I, Akhoundova A, Koppatz S, Bamberg E, Nagel G, Koepsell H.. (2001) Interaction of cations, anions, and weak base quinine with rat renal cation transporter rOCT2 compared with rOCT1., 281 (1): [PMID:11502595] [10.1152/ajprenal.2001.281.3.f454] |
| 4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
Source(2):
