ID: ALA4095127
Max Phase: Preclinical
Molecular Formula: C30H38INO6
Molecular Weight: 635.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)[C@@H]2[C@@H](C1)C13C=C4N5C[C@H]6C[C@H](C)[C@@H](I)[C@]5(CC[C@@]4(C)[C@]4(COC(=O)C4)[C@H]1[C@@](O)(OC3)[C@@H]2C)O6
Standard InChI: InChI=1S/C30H38INO6/c1-15-7-19-23(20(33)8-15)17(3)30(35)25-27(19,13-37-30)10-21-26(4,28(25)11-22(34)36-14-28)5-6-29-24(31)16(2)9-18(38-29)12-32(21)29/h8,10,16-19,23-25,35H,5-7,9,11-14H2,1-4H3/t16-,17+,18+,19+,23-,24+,25-,26+,27?,28+,29-,30-/m0/s1
Standard InChI Key: JRAULEBYGITCQA-CTKJKPKXSA-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: 635.54 | Molecular Weight (Monoisotopic): 635.1744 | AlogP: 3.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 85.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 6.68 | CX LogP: 3.59 | CX LogD: 3.51 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 2.06 |
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):