ID: ALA3806307
Chembl Id: CHEMBL3806307
Cas Number: 110037-64-4
PubChem CID: 5489404
Max Phase: Preclinical
Molecular Formula: C17H22N2O
Molecular Weight: 270.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C
Standard InChI: InChI=1S/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-,13+,17+/m0/s1
Standard InChI Key: JCINWKNLTDEYIA-OGHNNQOOSA-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: 270.38 | Molecular Weight (Monoisotopic): 270.1732 | AlogP: 2.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 36.10 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.21 | CX Basic pKa: 9.93 | CX LogP: 1.06 | CX LogD: -1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 1.72 |
| 1. Ishiuchi K, Jiang WP, Fujiwara Y, Wu JB, Kitanaka S.. (2016) Serralongamines B-D, three new Lycopodium alkaloids from Lycopodium serratum var. longipetiolatum, and their inhibitory effects on foam cell formation in macrophages., 26 (11): [PMID:27086123] [10.1016/j.bmcl.2016.04.019] |
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