Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3650470
Max Phase: Preclinical
Molecular Formula: C36H37N7O6
Molecular Weight: 663.74
Molecule Type: Small molecule
Associated Items:
ID: ALA3650470
Max Phase: Preclinical
Molecular Formula: C36H37N7O6
Molecular Weight: 663.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCOCCOCCNc1nc(Nc2ccc(O)cc2)nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)n1)c1ccccc1
Standard InChI: InChI=1S/C36H37N7O6/c44-31-17-15-30(16-18-31)40-36-42-34(38-20-22-48-24-23-47-21-19-37-32(45)27-9-5-2-6-10-27)41-35(43-36)39-29-13-11-28(12-14-29)33(46)49-25-26-7-3-1-4-8-26/h1-18,44H,19-25H2,(H,37,45)(H3,38,39,40,41,42,43)
Standard InChI Key: FOSDZHUGLXIKED-UHFFFAOYSA-N
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 |
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Molecular Weight: 663.74 | Molecular Weight (Monoisotopic): 663.2805 | AlogP: 5.30 | #Rotatable Bonds: 18 |
Polar Surface Area: 168.85 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
#RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 10.21 | CX Basic pKa: 6.06 | CX LogP: 6.45 | CX LogD: 6.43 |
Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: -0.76 |
1. (2015) Prostaglandin transporter inhibitors and uses thereof, |
Source(1):