ID: ALA4061914
Max Phase: Preclinical
Molecular Formula: C30H39NO5
Molecular Weight: 493.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@@H]2[C@@H](C1)[C@]1(C)C=C3N4C[C@H]5C[C@H](C)C[C@]4(CC[C@@]3(C)[C@]3(COC(=O)C3)[C@H]1C(=O)[C@@H]2C)O5
Standard InChI: InChI=1S/C30H39NO5/c1-16-9-20-24(21(32)10-16)18(3)25(34)26-27(20,4)12-22-28(5,29(26)13-23(33)35-15-29)6-7-30-11-17(2)8-19(36-30)14-31(22)30/h10,12,17-20,24,26H,6-9,11,13-15H2,1-5H3/t17-,18+,19+,20+,24-,26-,27-,28+,29+,30-/m0/s1
Standard InChI Key: BFNUJRMWSIMCCC-WLHSUERSSA-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: 493.64 | Molecular Weight (Monoisotopic): 493.2828 | AlogP: 4.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: 3.78 | CX LogD: 3.59 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: 2.02 |
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] |
| 2. Chen SR, Wang SW, Chang FR, Cheng YB.. (2019) Anti-Lymphangiogenic Alkaloids from the Zoanthid Zoanthus vietnamensis Collected in Taiwan., 82 (10): [PMID:31584818] [10.1021/acs.jnatprod.9b00451] |
Source
Source(1):