ID: ALA4800414
PubChem CID: 162676982
Max Phase: Preclinical
Molecular Formula: C43H53NO8
Molecular Weight: 711.90
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]45NC(=O)/C(=C(/O)[C@H]31)[C@H]4[C@@H]1C(=O)C(C)=C3[C@H](C)[C@@H](C)O[C@@]3(O)[C@]1(O)O5)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
Standard InChI: InChI=1S/C43H53NO8/c1-10-39(8)17-21(4)29-27-33(39)36(46)28-32-34-35(45)23(6)31-22(5)24(7)51-42(31,48)43(34,49)52-41(32,44-38(28)47)18-25-11-13-26(14-12-25)50-37(27)30-20(3)15-19(2)16-40(29,30)9/h10-14,17,19-20,22,24,27,29-30,32-34,37,46,48-49H,1,15-16,18H2,2-9H3,(H,44,47)/b36-28+/t19-,20+,22-,24-,27+,29-,30+,32+,33+,34-,37+,39+,40+,41-,42-,43-/m1/s1
Standard InChI Key: KBTSKIZGXNEYSW-DHDMFRIKSA-N
Molfile:
RDKit 2D
58 66 0 0 0 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: Unknown | 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: 711.90 | Molecular Weight (Monoisotopic): 711.3771 | AlogP: 5.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 134.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.36 | CX Basic pKa: ┄ | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 1 | Heavy Atoms: 52 | QED Weighted: 0.26 | Np Likeness Score: 2.00 |
| 1. Ge H,Shi M,Ma M,Lian XY,Zhang Z. (2021) Evaluation of the antiproliferative activity of 106 marine microbial metabolites against human lung cancer cells and potential antiproliferative mechanism of purpuride G., 39 [PMID:33691166] [10.1016/j.bmcl.2021.127915] |
Source(1):