ID: ALA470544
Max Phase: Preclinical
Molecular Formula: C25H47N3O
Molecular Weight: 405.67
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Hispidospermidin
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H]1CC[C@H]2[C@]13CC[C@@]1(C)O[C@]2(C)[C@@H](NCCCCN(C)CCCN(C)C)[C@H]1C3
Standard InChI: InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1
Standard InChI Key: JIRJLWLQLDLWSW-XNDBBLGPSA-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: 405.67 | Molecular Weight (Monoisotopic): 405.3719 | AlogP: 4.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 27.74 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.61 | CX LogP: 3.15 | CX LogD: -2.58 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: 1.62 |
| 1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS.. (1998) Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba., 61 (7): [PMID:9677265] [10.1021/np970367q] |
Source(1):
