ID: ALA3272447
Chembl Id: CHEMBL3272447
PubChem CID: 12267540
Max Phase: Preclinical
Molecular Formula: C20H26N2
Molecular Weight: 294.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)[C@H]1CC[C@H](c2ccccc2)N(Cc2ccccc2)C1
Standard InChI: InChI=1S/C20H26N2/c1-21(2)19-13-14-20(18-11-7-4-8-12-18)22(16-19)15-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1
Standard InChI Key: JKKRCPMOCSTNPD-VQTJNVASSA-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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| 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: 294.44 | Molecular Weight (Monoisotopic): 294.2096 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.35 | CX LogP: 4.18 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.87 |
| 1. Ahmed AE, Hanna PE, Grund VR.. (1976) Conformationally restricted analogs of histamine H1 receptor antagonists: trans and cis-1-benzyl-3-dimethylamino-6-phenylpiperidine., 19 (1): [PMID:1535] [10.1021/jm00223a020] |
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