ID: ALA38309
Chembl Id: CHEMBL38309
PubChem CID: 15646182
Max Phase: Preclinical
Molecular Formula: C24H25N3
Molecular Weight: 355.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(CCCN3C4CCC3c3c([nH]c5ccccc35)C4)c[nH]c2c1
Standard InChI: InChI=1S/C24H25N3/c1-3-9-20-18(7-1)16(15-25-20)6-5-13-27-17-11-12-23(27)24-19-8-2-4-10-21(19)26-22(24)14-17/h1-4,7-10,15,17,23,25-26H,5-6,11-14H2
Standard InChI Key: HVXBCBFOONESMF-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: 355.49 | Molecular Weight (Monoisotopic): 355.2048 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.72 | CX LogP: 4.83 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.24 |
| 1. Mewshaw RE, Silverman LS, Mathew RM, Kaiser C, Sherrill RG, Cheng M, Tiffany CW, Karbon EW, Bailey MA, Borosky SA.. (1993) Bridged gamma-carbolines and derivatives possessing selective and combined affinity for 5-HT2 and D2 receptors., 36 (10): [PMID:8496917] [10.1021/jm00062a023] |
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