| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554888
Max Phase: Preclinical
Molecular Formula: C30H37NO7
Molecular Weight: 523.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2cc(OC)c3c(c2)OCO3)cc1OC
Standard InChI: InChI=1S/C30H37NO7/c1-32-24-10-7-20(15-26(24)34-3)6-9-23(14-21-8-11-25(33-2)27(16-21)35-4)31-13-12-22-17-28(36-5)30-29(18-22)37-19-38-30/h7-8,10-11,15-18,23,31H,6,9,12-14,19H2,1-5H3
Standard InChI Key: LDVSZWBQDOPRJF-UHFFFAOYSA-N
Associated Targets(non-human)
Aorta 2975 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 4.83 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.64 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.43 | CX LogP: 5.19 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 0.37 |
References
| 1. Krishnan P, Lee FK, Yap VA, Low YY, Kam TS, Yong KT, Ting KN, Lim KH.. (2020) Schwarzinicines A-G, 1,4-Diarylbutanoid-Phenethylamine Conjugates from the Leaves of Ficus schwarzii., 83 (1): [PMID:31935094] [10.1021/acs.jnatprod.9b01160] |
Source
Source(1):