| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3735628
Max Phase: Preclinical
Molecular Formula: C22H23N5O3
Molecular Weight: 405.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1CN1CCNC[C@H]1C)O/C(=C\c1n[nH]c3ncccc13)C2=O
Standard InChI: InChI=1S/C22H23N5O3/c1-13-11-23-8-9-27(13)12-16-18(29-2)6-5-15-20(28)19(30-21(15)16)10-17-14-4-3-7-24-22(14)26-25-17/h3-7,10,13,23H,8-9,11-12H2,1-2H3,(H,24,25,26)/b19-10-/t13-/m1/s1
Standard InChI Key: CLIVEPQPVZEJCH-XTBHVRTMSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM3 4133 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: 405.46 | Molecular Weight (Monoisotopic): 405.1801 | AlogP: 2.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.37 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 9.23 | CX LogP: 1.45 | CX LogD: -0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.73 |
References
| 1. Nakano H, Hasegawa T, Saito N, Furukawa K, Mukaida N, Kojima H, Okabe T, Nagano T.. (2015) Design and synthesis of an in vivo-efficacious PIM3 kinase inhibitor as a candidate anti-pancreatic cancer agent., 25 (24): [PMID:26547690] [10.1016/j.bmcl.2015.10.098] |
Source
Source(1):