Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4126744
Max Phase: Preclinical
Molecular Formula: C32H54N4S2
Molecular Weight: 558.95
Molecule Type: Small molecule
Associated Items:
ID: ALA4126744
Max Phase: Preclinical
Molecular Formula: C32H54N4S2
Molecular Weight: 558.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C(NCCCCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C32H54N4S2/c37-29(35-31-17-23-11-24(18-31)13-25(12-23)19-31)33-9-7-5-3-1-2-4-6-8-10-34-30(38)36-32-20-26-14-27(21-32)16-28(15-26)22-32/h23-28H,1-22H2,(H2,33,35,37)(H2,34,36,38)
Standard InChI Key: ISJZUYSBXLHSRW-UHFFFAOYSA-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 |
---|
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: 558.95 | Molecular Weight (Monoisotopic): 558.3790 | AlogP: 6.97 | #Rotatable Bonds: 13 |
Polar Surface Area: 48.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 7.20 | CX LogD: 7.20 |
Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -0.44 |
1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD.. (2018) Adamantyl thioureas as soluble epoxide hydrolase inhibitors., 28 (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024] |
Source(1):