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ID: ALA4209942
Max Phase: Preclinical
Molecular Formula: C19H17N3OS
Molecular Weight: 335.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1C1=NC(Cc2c[nH]cn2)C(c2ccccc2)S1
Standard InChI: InChI=1S/C19H17N3OS/c23-17-9-5-4-8-15(17)19-22-16(10-14-11-20-12-21-14)18(24-19)13-6-2-1-3-7-13/h1-9,11-12,16,18,23H,10H2,(H,20,21)
Standard InChI Key: BDLSNMGOWYNTSL-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 335.43 | Molecular Weight (Monoisotopic): 335.1092 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: 6.53 | CX LogP: 4.43 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: 0.44 |
References
| 1. Lin Z, Smith MD, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW.. (2017) Modulating the Serotonin Receptor Spectrum of Pulicatin Natural Products., 80 (8): [PMID:28745513] [10.1021/acs.jnatprod.7b00317] |
