ID: ALA446320
Max Phase: Preclinical
Molecular Formula: C43H55NO8
Molecular Weight: 713.91
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Nodulisporic Acid A12
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)[C@@H](CC[C@@H]2[C@]1(C)CC[C@]1(O)O[C@H]([C@H](O)[C@H](C)C(=O)O)C[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
Standard InChI: InChI=1S/C43H55NO8/c1-19(2)31-35(47)29-28-22(25-17-38(4,5)52-39(6,7)30(25)34(28)46)16-23-24-15-21-11-12-27-40(8,42(21,10)36(24)44(31)32(23)29)13-14-43(50)41(27,9)18-26(51-43)33(45)20(3)37(48)49/h16-17,20-21,26-27,30-31,33-34,45-46,50H,1,11-15,18H2,2-10H3,(H,48,49)/t20-,21-,26-,27+,30+,31-,33+,34+,40-,41-,42+,43-/m0/s1
Standard InChI Key: UVWBKHSYPWQMOP-KRNOYFLTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 713.91 | Molecular Weight (Monoisotopic): 713.3928 | AlogP: 6.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.45 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.25 | Np Likeness Score: 2.94 |
| 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):
