| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976393
Max Phase: Preclinical
Molecular Formula: C25H23ClN8O
Molecular Weight: 486.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)CN(c1ccc(Cl)cc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
Standard InChI: InChI=1S/C25H23ClN8O/c1-3-19(35)14-34(18-6-4-17(26)5-7-18)23-9-22(31-25(27)32-23)21-12-29-24-20(21)8-15(10-28-24)16-11-30-33(2)13-16/h4-13H,3,14H2,1-2H3,(H,28,29)(H2,27,31,32)
Standard InChI Key: UVPFIXBNVGNVTE-UHFFFAOYSA-N
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-1 3758 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: 486.97 | Molecular Weight (Monoisotopic): 486.1683 | AlogP: 4.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 4.10 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.23 |
References
| 1. (2016) 1-H-pyrrolo[2,3-b]pyridine derivatives, |
Source
Source(1):