| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245419
Max Phase: Preclinical
Molecular Formula: C29H27N5O5
Molecular Weight: 525.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)cc(COc3ccc([N+](=O)[O-])cc3)c2)cc1
Standard InChI: InChI=1S/C29H27N5O5/c30-28(31)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(32)33)15-21(14-19)18-39-27-11-5-24(6-12-27)34(35)36/h1-15H,16-18H2,(H3,30,31)(H3,32,33)
Standard InChI Key: IYUUOLZUJFLIIE-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: 525.57 | Molecular Weight (Monoisotopic): 525.2012 | AlogP: 4.90 | #Rotatable Bonds: 12 |
| Polar Surface Area: 170.57 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 4.45 | CX LogD: -0.37 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.09 | Np Likeness Score: -0.41 |
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):