ID: ALA455316
Chembl Id: CHEMBL455316
PubChem CID: 44584024
Max Phase: Preclinical
Molecular Formula: C32H46N2O3
Molecular Weight: 506.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(NC(=O)c2ccccc2)=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
Standard InChI: InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1
Standard InChI Key: LANJPWZPYVPLQZ-SKMXPDMESA-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: Yes | 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 |
|---|
| Molecular Weight: 506.73 | Molecular Weight (Monoisotopic): 506.3508 | AlogP: 6.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.64 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 10.30 | CX LogP: 5.17 | CX LogD: 2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: 1.63 |
| 1. Chang LC, Bhat KP, Pisha E, Kennelly EJ, Fong HH, Pezzuto JM, Kinghorn AD.. (1998) Activity-guided isolation of steroidal alkaloid antiestrogen-binding site inhibitors from Pachysandra procumbens., 61 (10): [PMID:9784163] [10.1021/np980162x] |
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