| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245420
Max Phase: Preclinical
Molecular Formula: C29H25Cl2N5O5
Molecular Weight: 594.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCc2cc(COc3ccc([N+](=O)[O-])cc3)cc(COc3ccc(C(=N)N)cc3Cl)c2)c(Cl)c1
Standard InChI: InChI=1S/C29H25Cl2N5O5/c30-24-12-20(28(32)33)1-7-26(24)40-15-18-9-17(14-39-23-5-3-22(4-6-23)36(37)38)10-19(11-18)16-41-27-8-2-21(29(34)35)13-25(27)31/h1-13H,14-16H2,(H3,32,33)(H3,34,35)
Standard InChI Key: JMUOVWSZURAOCN-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: 594.46 | Molecular Weight (Monoisotopic): 593.1233 | AlogP: 6.21 | #Rotatable Bonds: 12 |
| Polar Surface Area: 170.57 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.75 | CX LogP: 5.66 | CX LogD: 0.85 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.07 | Np Likeness Score: -0.68 |
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):