| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799469
Max Phase: Preclinical
Molecular Formula: C25H30ClN7O3
Molecular Weight: 512.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)COC(=O)N1CCN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)C[C@H]1C
Standard InChI: InChI=1S/C25H30ClN7O3/c1-14(2)13-36-25(35)33-9-8-32(12-15(33)3)24(34)23-27-19-7-6-17(26)10-18(19)22(29-23)28-21-11-20(30-31-21)16-4-5-16/h6-7,10-11,14-16H,4-5,8-9,12-13H2,1-3H3,(H2,27,28,29,30,31)/t15-/m1/s1
Standard InChI Key: QQGUCKBXHUFCIA-OAHLLOKOSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PAK 4 3212 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: 512.01 | Molecular Weight (Monoisotopic): 511.2099 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 2.97 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -1.45 |
References
| 1. Guo J,Wang T,Wu T,Zhang K,Yin W,Zhu M,Pang Y,Hao C,He Z,Cheng M,Liu Y,Zheng J,Gu J,Zhao D. (2020) Synthesis, bioconversion, pharmacokinetic and pharmacodynamic evaluation of N-isopropyl-oxy-carbonyloxymethyl prodrugs of CZh-226, a potent and selective PAK4 inhibitor., 186 [PMID:31757524] [10.1016/j.ejmech.2019.111878] |
Source
Source(1):