ID: ALA4071456
Max Phase: Preclinical
Molecular Formula: C30H37NO7
Molecular Weight: 523.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@H]2[C@@H](C1)[C@]13CO[C@@]4(C1=O)N1C[C@H]5C[C@H](C)C[C@]1(CC[C@@]4(C)[C@]1(COC(=O)C1)[C@H]3C(=O)[C@@H]2C)O5
Standard InChI: InChI=1S/C30H37NO7/c1-15-8-19-22(20(32)9-15)17(3)23(34)24-27(11-21(33)36-13-27)26(4)5-6-28-10-16(2)7-18(38-28)12-31(28)30(26)25(35)29(19,24)14-37-30/h9,16-19,22,24H,5-8,10-14H2,1-4H3/t16-,17+,18+,19+,22+,24+,26-,27+,28-,29-,30+/m0/s1
Standard InChI Key: SYMIGTRMEHGYNH-FAWHFBFNSA-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: 523.63 | Molecular Weight (Monoisotopic): 523.2570 | AlogP: 2.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 99.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | 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):