ID: ALA4079551
Max Phase: Preclinical
Molecular Formula: C31H39NO8
Molecular Weight: 553.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1[C@@H](C)C[C@@H]2CN3[C@@]1(CC[C@@]1(C)[C@]4(COC(=O)C4)[C@H]4C(=O)[C@H](C)[C@@H]5C(=O)C=C(C)C[C@H]5[C@@]45CO[C@@]31C5=O)O2
Standard InChI: InChI=1S/C31H39NO8/c1-15-8-19-22(20(33)9-15)17(3)23(35)24-28(11-21(34)38-13-28)27(4)6-7-30-25(37-5)16(2)10-18(40-30)12-32(30)31(27)26(36)29(19,24)14-39-31/h9,16-19,22,24-25H,6-8,10-14H2,1-5H3/t16-,17+,18+,19+,22-,24+,25+,27-,28+,29-,30-,31+/m0/s1
Standard InChI Key: YJZUIOINBIUJGR-XRKOFXFSSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 553.65 | Molecular Weight (Monoisotopic): 553.2676 | AlogP: 2.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 108.44 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.91 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.45 | Np Likeness Score: 2.15 |
References
| 1. Hsu YM, Chang FR, Lo IW, Lai KH, El-Shazly M, Wu TY, Du YC, Hwang TL, Cheng YB, Wu YC.. (2016) Zoanthamine-Type Alkaloids from the Zoanthid Zoanthus kuroshio Collected in Taiwan and Their Effects on Inflammation., 79 (10): [PMID:27759384] [10.1021/acs.jnatprod.6b00625] |
Source
Source(1):