ID: ALA66604
Chembl Id: CHEMBL66604
PubChem CID: 44307708
Max Phase: Preclinical
Molecular Formula: C29H31NO3
Molecular Weight: 441.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2cc(O)ccc2C(c2ccc(OCCN3CCCC3)cc2)=C1c1ccccc1
Standard InChI: InChI=1S/C29H31NO3/c1-29(2)28(22-8-4-3-5-9-22)27(25-15-12-23(31)20-26(25)33-29)21-10-13-24(14-11-21)32-19-18-30-16-6-7-17-30/h3-5,8-15,20,31H,6-7,16-19H2,1-2H3
Standard InChI Key: OOPRWXNVFXSVCC-UHFFFAOYSA-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: 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: 441.57 | Molecular Weight (Monoisotopic): 441.2304 | AlogP: 6.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 8.81 | CX LogP: 5.37 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.01 |
| 1. Tripathi S, Dwivedy I, Dhar J, Dwivedy A, Ray S. (1997) Evaluation of piperidinoethoxy moiety as an antiestrogenic substituent in non-steroidal anti-estrogens: Fertility regulation, 7 (16): [10.1016/S0960-894X(97)00379-X] |
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