| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1258702
Max Phase: Preclinical
Molecular Formula: C16H10ClN5O2
Molecular Weight: 339.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
Standard InChI: InChI=1S/C16H10ClN5O2/c17-12-4-2-1-3-10(12)15-11-7-9(22(23)24)5-6-13(11)20-16-14(19-15)8-18-21-16/h1-8H,(H2,18,20,21)
Standard InChI Key: JOBYRTMUHJKCCU-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 2/cyclin E 1410 Activities
SW480 6023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 9 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sensor protein kinase WalK 11 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: 339.74 | Molecular Weight (Monoisotopic): 339.0523 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.73 | CX Basic pKa: 1.87 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -1.08 |
References
| 1. Liu JJ, Daniewski I, Ding Q, Higgins B, Ju G, Kolinsky K, Konzelmann F, Lukacs C, Pizzolato G, Rossman P, Swain A, Thakkar K, Wei CC, Miklowski D, Yang H, Yin X, Wovkulich PM.. (2010) Pyrazolobenzodiazepines: part I. Synthesis and SAR of a potent class of kinase inhibitors., 20 (20): [PMID:20832307] [10.1016/j.bmcl.2010.08.079] |
| 2. Wilke KE, Fihn CA, Carlson EE.. (2018) Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition., 26 (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047] |
Source
Source(1):