| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA590304
Max Phase: Preclinical
Molecular Formula: C29H36F3N3O7S2
Molecular Weight: 659.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
Standard InChI: InChI=1S/C29H36F3N3O7S2/c1-28(2,3)42-27(37)35-15-11-20(12-16-35)26(36)34-17-13-21(14-18-34)33-44(40,41)25-19-23(9-10-24(25)29(30,31)32)43(38,39)22-7-5-4-6-8-22/h4-10,19-21,33H,11-18H2,1-3H3
Standard InChI Key: KSXYQIJYFSNPEV-UHFFFAOYSA-N
Associated Targets(Human)
Secreted frizzled-related protein 1 240 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 659.75 | Molecular Weight (Monoisotopic): 659.1947 | AlogP: 4.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.49 | Np Likeness Score: -1.57 |
References
| 1. Moore WJ, Kern JC, Bhat R, Bodine PV, Fukyama S, Krishnamurthy G, Magolda RL, Pitts K, Stauffer B, Trybulski EJ.. (2010) Modulation of Wnt signaling through inhibition of secreted frizzled-related protein I (sFRP-1) with N-substituted piperidinyl diphenylsulfonyl sulfonamides: part II., 18 (1): [PMID:19932972] [10.1016/j.bmc.2009.11.002] |
Source
Source(1):