| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2012575
Max Phase: Preclinical
Molecular Formula: C16H16F3N3O
Molecular Weight: 323.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCn1c2cc(O)ccc2c2ccnc(C(F)(F)F)c21
Standard InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)15-14-12(5-7-21-15)11-4-3-10(23)9-13(11)22(14)8-2-1-6-20/h3-5,7,9,23H,1-2,6,8,20H2
Standard InChI Key: ZJHOWXOGPROKKN-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase haspin 906 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 323.32 | Molecular Weight (Monoisotopic): 323.1245 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.07 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: 10.26 | CX LogP: 1.97 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.21 |
References
| 1. Cuny GD, Ulyanova NP, Patnaik D, Liu JF, Lin X, Auerbach K, Ray SS, Xian J, Glicksman MA, Stein RL, Higgins JM.. (2012) Structure-activity relationship study of beta-carboline derivatives as haspin kinase inhibitors., 22 (5): [PMID:22335895] [10.1016/j.bmcl.2012.01.028] |
Source
Source(1):