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ID: ALA2442266
Max Phase: Preclinical
Molecular Formula: C14H13BrN4O
Molecular Weight: 333.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/N=C1/N/C(=C/c2c[nH]c3cccc(Br)c23)C(=O)N1C
Standard InChI: InChI=1S/C14H13BrN4O/c1-16-14-18-11(13(20)19(14)2)6-8-7-17-10-5-3-4-9(15)12(8)10/h3-7,17H,1-2H3,(H,16,18)/b11-6+
Standard InChI Key: IPEDGFQBWJGPBU-IZZDOVSWSA-N
Associated Targets(Human)
Serotonin 1d (5-HT1d) receptor 2897 Activities
Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 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: 333.19 | Molecular Weight (Monoisotopic): 332.0273 | AlogP: 2.32 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.49 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.13 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.02 |
References
| 1. Lewellyn K, Bialonska D, Loria MJ, White SW, Sufka KJ, Zjawiony JK.. (2013) In vitro structure-activity relationships of aplysinopsin analogs and their in vivo evaluation in the chick anxiety-depression model., 21 (22): [PMID:24084296] [10.1016/j.bmc.2013.09.011] |
Source
Source(1):