ID: ALA473525
Chembl Id: CHEMBL473525
PubChem CID: 10995979
Max Phase: Preclinical
Molecular Formula: C43H57NO5
Molecular Weight: 667.93
Molecule Type: Small molecule
Associated Items:
Synonyms: Nodulisporic Acid C | nodulisporic acid C|(2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-enyl)-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid|CHEMBL473525|CHEBI:204092
Synonyms from Alternative Forms(1): Nodulisporic Acid C
Canonical SMILES: CC(C)=CCc1c2c(cc3c4c([nH]c13)[C@@]1(C)[C@@H](CC[C@H]3[C@](C)(/C=C/C=C(\C)C(=O)O)[C@@H](O)CC[C@@]31C)C4)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]2O
Standard InChI: InChI=1S/C43H57NO5/c1-23(2)13-15-26-33-27(30-22-39(4,5)49-40(6,7)34(30)36(33)46)21-28-29-20-25-14-16-31-41(8,18-11-12-24(3)38(47)48)32(45)17-19-42(31,9)43(25,10)37(29)44-35(26)28/h11-13,18,21-22,25,31-32,34,36,44-46H,14-17,19-20H2,1-10H3,(H,47,48)/b18-11+,24-12+/t25-,31-,32-,34+,36+,41-,42-,43+/m0/s1
Standard InChI Key: KYJMIMWHTSJVQB-GQQOVJSASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 667.93 | Molecular Weight (Monoisotopic): 667.4237 | AlogP: 8.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.78 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.49 | CX Basic pKa: ┄ | CX LogP: 7.66 | CX LogD: 4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.14 | Np Likeness Score: 3.10 |
| 1. 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(1):
