| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA101921
Max Phase: Preclinical
Molecular Formula: C44H57NO5
Molecular Weight: 679.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1Cc2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@H]2[C@](C)(/C=C/C=C(\C)C(=O)OC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
Standard InChI: InChI=1S/C44H57NO5/c1-23(2)31-21-29-34-26(30-22-40(4,5)50-41(6,7)35(30)37(34)47)20-27-28-19-25-14-15-32-42(8,17-12-13-24(3)39(48)49-11)33(46)16-18-43(32,9)44(25,10)38(28)45(31)36(27)29/h12-13,17,20,22,25,31-33,35,37,46-47H,1,14-16,18-19,21H2,2-11H3/b17-12+,24-13+/t25-,31+,32-,33-,35+,37+,42-,43-,44+/m0/s1
Standard InChI Key: GSYZKWDOYZOUJB-ALZCTPIASA-N
Associated Targets(non-human)
Ctenocephalides felis 292 Activities
Molecule Features
| Natural Product: No | 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: 679.94 | Molecular Weight (Monoisotopic): 679.4237 | AlogP: 8.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 7.61 | CX LogD: 7.61 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.15 | Np Likeness Score: 2.95 |
References
| 1. Ondeyka JG, Dahl-Roshak AM, Tkacz JS, Zink DL, Zakson-Aiken M, Shoop WL, Goetz MA, Singh SB.. (2002) Nodulisporic acid B, B1, and B2: a series of 1'-deoxy-nodulisporic acids from Nodulisporium sp., 12 (20): [PMID:12270179] [10.1016/s0960-894x(02)00621-2] |
| 2. Singh SB, Ondeyka JG, Jayasuriya H, Zink DL, Ha SN, Dahl-Roshak A, Greene J, Kim JA, Smith MM, Shoop W, Tkacz JS.. (2004) Nodulisporic acids D-F: structure, biological activities, and biogenetic relationships., 67 (9): [PMID:15387649] [10.1021/np0498455] |
Source
Source(1):