ID: ALA3943833
Chembl Id: CHEMBL3943833
PubChem CID: 134145502
Max Phase: Preclinical
Molecular Formula: C31H47NO3
Molecular Weight: 481.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C31H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-29(33)24-28-25(2)30(34)26-21-18-19-22-27(26)31(28)35/h18-19,21-22H,3-17,20,23-24H2,1-2H3,(H,32,33)
Standard InChI Key: VNWBBLYMTXFSEH-UHFFFAOYSA-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: 481.72 | Molecular Weight (Monoisotopic): 481.3556 | AlogP: 8.15 | #Rotatable Bonds: 19 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.37 | CX LogD: 8.37 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: 0.15 |
| 1. Vermeer C, van 't Hoofd C, Knapen MHJ, Xanthoulea S.. (2017) Synthesis of 2-methyl-1,4-naphthoquinones with higher gamma-glutamyl carboxylase activity than MK-4 both in vitro and in vivo., 27 (2): [PMID:27955810] [10.1016/j.bmcl.2016.11.073] |
Source(1):
