| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245411
Max Phase: Preclinical
Molecular Formula: C22H30N4O2
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C22H30N4O2/c23-21(24)17-7-11-19(12-8-17)27-15-5-3-1-2-4-6-16-28-20-13-9-18(10-14-20)22(25)26/h7-14H,1-6,15-16H2,(H3,23,24)(H3,25,26)
Standard InChI Key: BCLQWSHAVPTCAD-UHFFFAOYSA-N
Associated Targets(non-human)
Acrosin 53 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: 382.51 | Molecular Weight (Monoisotopic): 382.2369 | AlogP: 4.05 | #Rotatable Bonds: 13 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.13 | CX LogP: 3.66 | CX LogD: -1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -0.13 |
References
| 1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM.. (1978) Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives., 21 (11): [PMID:722718] [10.1021/jm00209a008] |
| 2. Cavalier MC, Ansari MI, Pierce AD, Wilder PT, McKnight LE, Raman EP, Neau DB, Bezawada P, Alasady MJ, Charpentier TH, Varney KM, Toth EA, MacKerell AD, Coop A, Weber DJ.. (2016) Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations., 59 (2): [PMID:26727270] [10.1021/acs.jmedchem.5b01369] |
Source
Source(1):