| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1271272
Max Phase: Preclinical
Molecular Formula: C17H23N3O
Molecular Weight: 285.39
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-13378
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(NCCC2CCCCN2)c2ncccc2c1
Standard InChI: InChI=1S/C17H23N3O/c1-21-15-11-13-5-4-9-20-17(13)16(12-15)19-10-7-14-6-2-3-8-18-14/h4-5,9,11-12,14,18-19H,2-3,6-8,10H2,1H3
Standard InChI Key: VEVGNPJKXAYEMU-UHFFFAOYSA-N
Associated Targets(Human)
PH domain leucine-rich repeat-containing protein phosphatase 2 32 Activities
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 285.39 | Molecular Weight (Monoisotopic): 285.1841 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 2.05 | CX LogD: -0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.50 |
References
| 1. Sierecki E, Sinko W, McCammon JA, Newton AC.. (2010) Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening., 53 (19): [PMID:20836557] [10.1021/jm100331d] |
Source
Source(1):