ID: ALA4061475
Max Phase: Preclinical
Molecular Formula: C30H39NO8
Molecular Weight: 541.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@@H]2[C@@H](C1)[C@]13CO[C@@]4([C@H]1O)N1C[C@H]5C[C@H](C)C[C@@]1(O5)[C@@H](O)C[C@@]4(C)[C@]1(COC(=O)C1)[C@H]3C(=O)[C@@H]2C
Standard InChI: InChI=1S/C30H39NO8/c1-14-6-18-22(19(32)7-14)16(3)23(35)24-27(10-21(34)37-12-27)26(4)9-20(33)29-8-15(2)5-17(39-29)11-31(29)30(26)25(36)28(18,24)13-38-30/h7,15-18,20,22,24-25,33,36H,5-6,8-13H2,1-4H3/t15-,16+,17+,18+,20-,22-,24+,25-,26-,27+,28-,29+,30+/m0/s1
Standard InChI Key: QQGYDMDSZCLBQE-QYFDDANBSA-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: 541.64 | Molecular Weight (Monoisotopic): 541.2676 | AlogP: 1.59 | #Rotatable Bonds: 0 |
| Polar Surface Area: 122.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: 4.55 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: 2.30 |
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):