ID: ALA3422010
Chembl Id: CHEMBL3422010
PubChem CID: 71533722
Max Phase: Preclinical
Molecular Formula: C21H19N5OS2
Molecular Weight: 421.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
Standard InChI: InChI=1S/C21H19N5OS2/c1-13-19-23-24-20(17-12-29-14(2)22-17)26(19)10-9-25(13)21(27)16-7-5-15(6-8-16)18-4-3-11-28-18/h3-8,11-13H,9-10H2,1-2H3/t13-/m1/s1
Standard InChI Key: BWTVMVHFJRFVFO-CYBMUJFWSA-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 |
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| Molecular Weight: 421.55 | Molecular Weight (Monoisotopic): 421.1031 | AlogP: 4.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.71 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.73 |
| 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. Hoveyda HR, Fraser GL, Dutheuil G, El Bousmaqui M, Korac J, Lenoir F, Lapin A, Noël S.. (2015) Optimization of Novel Antagonists to the Neurokinin-3 Receptor for the Treatment of Sex-Hormone Disorders (Part II)., 6 (7): [PMID:26191358] [10.1021/acsmedchemlett.5b00117] |
| 3. (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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