ID: ALA3910355
Chembl Id: CHEMBL3910355
PubChem CID: 134132993
Max Phase: Preclinical
Molecular Formula: C30H45NO3
Molecular Weight: 467.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C30H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-28(32)23-27-24(2)29(33)25-20-17-18-21-26(25)30(27)34/h17-18,20-21H,3-16,19,22-23H2,1-2H3,(H,31,32)
Standard InChI Key: FXCNCUHJRIDASC-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: 467.69 | Molecular Weight (Monoisotopic): 467.3399 | AlogP: 7.76 | #Rotatable Bonds: 18 |
| 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: 7.93 | CX LogD: 7.93 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.22 | 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] |
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