ID: ALA3911312
Cas Number: 153212-75-0
PubChem CID: 10056458
Product Number: H352707, Order Now?
Max Phase: Preclinical
Molecular Formula: C47H51NO15
Molecular Weight: 869.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1[C@@H](O)[C@@H]2O
Standard InChI: InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
Standard InChI Key: NDCWHEDPSFRTDA-FJMWQILYSA-N
Molfile:
RDKit 2D
63 69 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 869.92 | Molecular Weight (Monoisotopic): 869.3259 | AlogP: 2.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 241.52 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.86 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 63 | QED Weighted: 0.11 | Np Likeness Score: 1.72 |
| 1. (2016) Apoptosis signal-regulating kinase inhibitor, |
Source(1):