ID: ALA3138249
PubChem CID: 76318634
Max Phase: Preclinical
Molecular Formula: C39H62O13
Molecular Weight: 738.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC[C@]2(C[C@H]3C[C@@H]4[C@H](CC(=O)[C@H]5[C@H]4CC[C@H]4C[C@@H](O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@H](O)C6O)CC[C@@]45C)[C@H]3[C@@H]2C)OC1
Standard InChI: InChI=1S/C39H62O13/c1-17-6-9-39(48-16-17)13-19-10-23-22-5-4-20-11-21(7-8-38(20,3)29(22)25(42)12-24(23)28(19)18(39)2)49-36-34(47)32(45)35(27(15-41)51-36)52-37-33(46)31(44)30(43)26(14-40)50-37/h17-24,26-37,40-41,43-47H,4-16H2,1-3H3/t17?,18-,19+,20-,21-,22-,23-,24-,26?,27?,28-,29+,30-,31-,32+,33?,34?,35+,36+,37-,38-,39+/m0/s1
Standard InChI Key: WYKIJTMLMQRVKF-VIPJCYNHSA-N
Molfile:
RDKit 2D
59 66 0 0 1 0 0 0 0 0999 V2000
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M END| 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: 738.91 | Molecular Weight (Monoisotopic): 738.4190 | AlogP: 0.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 204.83 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.94 | CX Basic pKa: ┄ | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 52 | QED Weighted: 0.19 | Np Likeness Score: 2.22 |
| 1. Vaccaro WD, Davis HR.. (1998) Sugar-substituted 2-azetidinone cholesterol absorption inhibitors: enhanced potency by modification of the sugar., 8 (3): [PMID:9871676] [10.1016/s0960-894x(98)00008-0] |
Source(1):