ID: ALA3263681
Chembl Id: CHEMBL3263681
PubChem CID: 78043541
Max Phase: Preclinical
Molecular Formula: C33H40N6O4
Molecular Weight: 584.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1C
Standard InChI: InChI=1S/C33H40N6O4/c1-22-7-3-4-8-28(22)39-18-17-38(20-23(39)2)29-13-12-25(31(41)34-14-6-16-37-15-5-9-30(37)40)19-26(29)35-32(42)27-21-43-33(36-27)24-10-11-24/h3-4,7-8,12-13,19,21,23-24H,5-6,9-11,14-18,20H2,1-2H3,(H,34,41)(H,35,42)
Standard InChI Key: JFJRUBXTYITQKL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 584.72 | Molecular Weight (Monoisotopic): 584.3111 | AlogP: 4.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 111.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 3.49 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.34 | Np Likeness Score: -1.47 |
| 1. Yu HN, Richardson TE, Nataraja S, Fischer DJ, Sriraman V, Jiang X, Bharathi P, Foglesong RJ, Haxell TF, Heasley BH, Jenks M, Li J, Dugas MS, Collis R, Tian H, Palmer S, Goutopoulos A.. (2014) Discovery of substituted benzamides as follicle stimulating hormone receptor allosteric modulators., 24 (9): [PMID:24685543] [10.1016/j.bmcl.2014.03.018] |
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