| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245412
Max Phase: Preclinical
Molecular Formula: C22H28I2N4O2
Molecular Weight: 634.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCOc2ccc(C(=N)N)cc2I)c(I)c1
Standard InChI: InChI=1S/C22H28I2N4O2/c23-17-13-15(21(25)26)7-9-19(17)29-11-5-3-1-2-4-6-12-30-20-10-8-16(22(27)28)14-18(20)24/h7-10,13-14H,1-6,11-12H2,(H3,25,26)(H3,27,28)
Standard InChI Key: AWHFRAHOLOQKIY-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: 634.30 | Molecular Weight (Monoisotopic): 634.0302 | AlogP: 5.26 | #Rotatable Bonds: 13 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.83 | CX LogP: 5.51 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.10 | Np Likeness Score: -0.25 |
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] |
Source
Source(1):