ID: ALA464782
Chembl Id: CHEMBL464782
PubChem CID: 12313879
Max Phase: Preclinical
Molecular Formula: C29H50N2O
Molecular Weight: 442.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CC(=O)N(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1
Standard InChI Key: AMPGFGUJCWGBEW-BXEZMNAOSA-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: 442.73 | Molecular Weight (Monoisotopic): 442.3923 | AlogP: 6.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.30 | CX LogP: 5.81 | CX LogD: 3.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: 1.81 |
| 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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