| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1744037
Max Phase: Preclinical
Molecular Formula: C27H38N4O3
Molecular Weight: 466.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
Standard InChI: InChI=1S/C27H38N4O3/c1-4-11-30(12-5-6-13-31-24(32)16-27(2,3)17-25(31)33)19-9-7-18-8-10-22-21(20(18)14-19)15-23(29-22)26(28)34/h8,10,15,19,29H,4-7,9,11-14,16-17H2,1-3H3,(H2,28,34)/t19-/m1/s1
Standard InChI Key: FBQVSOZYMOLIKP-LJQANCHMSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Dopamine D2 receptor 23596 Activities
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Dopamine D2 receptor and serotonin 1a receptor 10 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Felis catus 3858 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 466.63 | Molecular Weight (Monoisotopic): 466.2944 | AlogP: 3.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.50 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.56 | CX LogP: 3.16 | CX LogD: 0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.66 |
References
| 1. Romero AG, Leiby JA, McCall RB, Piercey MF, Smith MW, Han F.. (1993) Novel 2-substituted tetrahydro-3H-benz[e]indolamines: highly potent and selective agonists acting at the 5-HT1A receptor as possible anxiolytics and antidepressants., 36 (15): [PMID:8101876] [10.1021/jm00067a003] |
Source
Source(1):