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ID: ALA3261483
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O
Molecular Weight: 330.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(Cl)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
Standard InChI: InChI=1S/C17H19ClN4O/c18-13-7-12-9-19-22-6-5-21(17(23)14(8-13)16(12)22)15-10-20-3-1-11(15)2-4-20/h7-9,11,15H,1-6,10H2/t15-/m1/s1
Standard InChI Key: JBVRKZZSTULWTO-OAHLLOKOSA-N
Associated Targets(Human)
Associated Targets(non-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: 330.82 | Molecular Weight (Monoisotopic): 330.1247 | AlogP: 2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 1.53 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.67 |
References
| 1. Manning DD, Guo C, Zhang Z, Ryan KN, Naginskaya J, Choo SH, Masih L, Earley WG, Wierschke JD, Newman AS, Brady CA, Barnes NM, Guzzo PR.. (2014) The discovery of diazepinone-based 5-HT3 receptor partial agonists., 24 (11): [PMID:24755431] [10.1016/j.bmcl.2014.03.074] |
| 2. (2015) 5-HT3 receptor modulators, methods of making, and use thereof, |
