Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA3416682
Max Phase: Preclinical
Molecular Formula: C30H47NO4
Molecular Weight: 485.71
Molecule Type: Small molecule
Associated Items:
ID: ALA3416682
Max Phase: Preclinical
Molecular Formula: C30H47NO4
Molecular Weight: 485.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
Standard InChI: InChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+
Standard InChI Key: VPBBSELCFCVNNT-MDZDMXLPSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 485.71 | Molecular Weight (Monoisotopic): 485.3505 | AlogP: 7.16 | #Rotatable Bonds: 21 |
Polar Surface Area: 71.70 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 7.33 | CX LogD: 4.86 |
Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.11 | Np Likeness Score: 0.34 |
1. Misra S, Singh LK, Priyanka, Gupta J, Misra-Bhattacharya S, Katiyar D.. (2015) Synthesis and biological evaluation of 4-oxycoumarin derivatives as a new class of antifilarial agents., 94 [PMID:25768703] [10.1016/j.ejmech.2015.02.043] |
Source(1):