| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526702
Max Phase: Preclinical
Molecular Formula: C23H18N4O5
Molecular Weight: 430.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C23H18N4O5/c28-21(24-17-4-3-5-18(14-17)27(31)32)12-13-26-20-7-2-1-6-19(20)25-22(26)15-8-10-16(11-9-15)23(29)30/h1-11,14H,12-13H2,(H,24,28)(H,29,30)
Standard InChI Key: LZLNRZIEQBJCPO-UHFFFAOYSA-N
Associated Targets(Human)
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 430.42 | Molecular Weight (Monoisotopic): 430.1277 | AlogP: 4.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.36 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 3.07 | CX LogD: 1.10 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.69 |
References
| 1. Ma T, Huang M, Li A, Zhao F, Li D, Liu D, Zhao L.. (2019) Design, synthesis and biological evaluation of benzimidazole derivatives as novel human Pin1 inhibitors., 29 (14): [PMID:31103446] [10.1016/j.bmcl.2018.11.045] |
Source
Source(1):