ID: ALA4456937
Chembl Id: CHEMBL4456937
PubChem CID: 67143612
Max Phase: Preclinical
Molecular Formula: C33H34F4N6O3
Molecular Weight: 638.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(N2CCN(Cc3cccc(C(N)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
Standard InChI: InChI=1S/C33H34F4N6O3/c1-21-29(41-15-13-40(14-16-41)18-22-7-5-10-24(17-22)30(39)44)31(45)43(20-28(38)23-8-3-2-4-9-23)32(46)42(21)19-25-26(33(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3,(H2,39,44)/t28-/m0/s1
Standard InChI Key: NWZWYRQCTBELAR-NDEPHWFRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Molecular Weight: 638.67 | Molecular Weight (Monoisotopic): 638.2629 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.59 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 3.88 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.27 | Np Likeness Score: -1.28 |
| 1. Kim SM, Lee M, Lee SY, Park E, Lee SM, Kim EJ, Han MY, Yoo T, Ann J, Yoon S, Lee J, Lee J.. (2016) Discovery of an Orally Bioavailable Gonadotropin-Releasing Hormone Receptor Antagonist., 59 (19): [PMID:27608177] [10.1021/acs.jmedchem.6b01071] |
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