ID: ALA3902994
Chembl Id: CHEMBL3902994
PubChem CID: 53342893
Max Phase: Preclinical
Molecular Formula: C27H39NO3
Molecular Weight: 425.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C27H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-28-25(29)20-24-21(2)26(30)22-17-14-15-18-23(22)27(24)31/h14-15,17-18H,3-13,16,19-20H2,1-2H3,(H,28,29)
Standard InChI Key: JNTCWNVEGSCKBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.61 | Molecular Weight (Monoisotopic): 425.2930 | AlogP: 6.59 | #Rotatable Bonds: 15 |
| 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: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 0.17 |
| 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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