ID: ALA306930
PubChem CID: 44315226
Max Phase: Preclinical
Molecular Formula: C48H53NO14
Molecular Weight: 867.95
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)c4ccc(C)cc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Standard InChI: InChI=1S/C48H53NO14/c1-25-18-20-29(21-19-25)36(49-42(55)30-14-10-8-11-15-30)37(53)44(57)61-32-23-48(58)41(62-43(56)31-16-12-9-13-17-31)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36+,37+,38+,39-,41-,46+,47-,48+/m0/s1
Standard InChI Key: LMXOIOZYGWKKOY-MDBUOAMLSA-N
Molfile:
RDKit 2D
65 71 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 |
|---|
| 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: 867.95 | Molecular Weight (Monoisotopic): 867.3466 | AlogP: 4.04 | #Rotatable Bonds: 10 |
| Polar Surface Area: 221.29 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.91 | CX Basic pKa: ┄ | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 63 | QED Weighted: 0.13 | Np Likeness Score: 1.79 |
| 1. Georg GI, Cheruvallath ZS, Harriman GC, Hepperle M, Park H, Himes RH. (1994) Synthesis and biology of substituted 3-phenyl taxol analogues, 4 (19): [10.1016/0960-894X(94)85035-6] |
Source(1):