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ID: ALA514895
Max Phase: Preclinical
Molecular Formula: C22H27N5O3
Molecular Weight: 409.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1
Standard InChI: InChI=1S/C22H27N5O3/c1-3-16-4-6-17(7-5-16)15-27-21(28)25-20(24-13-12-23)26(22(27)29)14-18-8-10-19(30-2)11-9-18/h4-11H,3,12-15,23H2,1-2H3,(H,24,25,28)
Standard InChI Key: SBCYNSAHFDNMMM-UHFFFAOYSA-N
Associated Targets(Human)
PROKR1 Tchem Prokineticin receptor 1 (175 Activities)
PROKR2 Tchem Prokineticin receptor 2 (9 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: 409.49 | Molecular Weight (Monoisotopic): 409.2114 | AlogP: 1.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 2.76 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.92 |
References
| 1. Balboni G, Lazzari I, Trapella C, Negri L, Lattanzi R, Giannini E, Nicotra A, Melchiorri P, Visentin S, Nuccio CD, Salvadori S.. (2008) Triazine compounds as antagonists at Bv8-prokineticin receptors., 51 (23): [PMID:19006379] [10.1021/jm800854e] |
Source
Source(1):