| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593521
Max Phase: Preclinical
Molecular Formula: C36H38F5N5O5
Molecular Weight: 715.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
Standard InChI: InChI=1S/C36H38F5N5O5/c1-23-33(44-19-17-43(18-20-44)29-13-7-14-30(51-2)32(29)38)34(49)46(22-28(24-9-4-3-5-10-24)42-16-8-15-31(47)48)35(50)45(23)21-25-26(36(39,40)41)11-6-12-27(25)37/h3-7,9-14,28,42H,8,15-22H2,1-2H3,(H,47,48)/t28-/m0/s1
Standard InChI Key: VUOPVHLJDJPKLD-NDEPHWFRSA-N
Associated Targets(Human)
Gonadotropin-releasing hormone receptor 3398 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Gonadotropin-releasing hormone receptor 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Gonadotropin-releasing hormone receptor 1829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 715.72 | Molecular Weight (Monoisotopic): 715.2793 | AlogP: 5.19 | #Rotatable Bonds: 13 |
| Polar Surface Area: 109.04 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 9.04 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.14 | Np Likeness Score: -0.89 |
References
| 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] |
Source
Source(1):