| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280095
Max Phase: Preclinical
Molecular Formula: C32H41N3O11
Molecular Weight: 643.69
Associated Items:
Representations
Canonical SMILES: CC(C)=CCNC1=NO[C@@]2(CN1)Oc1cc(O)c3c(c1C2(C)C)O[C@H](c1ccc(O)c(O)c1)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3
Standard InChI: InChI=1S/C32H41N3O11/c1-14(2)8-9-33-30-34-13-32(46-35-30)31(4,5)23-21(45-32)12-19(37)17-11-22(43-29-26(41)25(40)24(39)15(3)42-29)27(44-28(17)23)16-6-7-18(36)20(38)10-16/h6-8,10,12,15,22,24-27,29,36-41H,9,11,13H2,1-5H3,(H2,33,34,35)/t15-,22-,24-,25+,26+,27+,29-,32+/m0/s1
Standard InChI Key: JTESNPAYEVGMDW-NIUIBIMHSA-N
Associated Targets(non-human)
3T3-L1 3664 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 643.69 | Molecular Weight (Monoisotopic): 643.2741 | AlogP: 1.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 203.95 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 6.34 | CX LogP: 3.27 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: 2.06 |
References
| 1. Doan TP, Park EJ, Cho HM, Ryu B, Lee BW, Thuong PT, Oh WK.. (2021) Rugonidines A-F, Diastereomeric 1,6-Dioxa-7,9-diazaspiro[4.5]dec-7-en-8-amines from the Leaves of Alchornea rugosa., 84 (12.0): [PMID:34797989] [10.1021/acs.jnatprod.1c00785] |
Source
Source(1):