ID: ALA3422017
Chembl Id: CHEMBL3422017
PubChem CID: 71549767
Max Phase: Preclinical
Molecular Formula: C20H18N6O2S
Molecular Weight: 406.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
Standard InChI: InChI=1S/C20H18N6O2S/c1-12-17-22-23-18(19-21-13(2)24-28-19)26(17)10-9-25(12)20(27)15-7-5-14(6-8-15)16-4-3-11-29-16/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
Standard InChI Key: MPIGZKVWBCATSN-GFCCVEGCSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 406.47 | Molecular Weight (Monoisotopic): 406.1212 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.37 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.99 |
| 1. Hoveyda HR, Fraser GL, Roy MO, Dutheuil G, Batt F, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S, Blanc S.. (2015) Discovery and optimization of novel antagonists to the human neurokinin-3 receptor for the treatment of sex-hormone disorders (Part I)., 58 (7): [PMID:25738882] [10.1021/jm5017413] |
| 2. (2016) Chiral N-acyl-5,6,7(8-substituted)-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazines as selective NK-3 receptor antagonists, pharmaceutical composition, methods for use in NK-3 receptor mediated disorders and chiral synthesis thereof, |
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