ID: ALA5203009
Chembl Id: CHEMBL5203009
PubChem CID: 168292822
Max Phase: Preclinical
Molecular Formula: C19H13N7
Molecular Weight: 339.36
Associated Items:
Canonical SMILES: C=Cc1nccc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
Standard InChI: InChI=1S/C19H13N7/c1-2-17-21-9-7-14(24-17)5-3-13-4-6-15-16(11-13)26(12-23-15)18-8-10-22-19(20)25-18/h2,4,6-12H,1H2,(H2,20,22,25)
Standard InChI Key: KEXDAMRRPRYVPR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 339.36 | Molecular Weight (Monoisotopic): 339.1232 | AlogP: 2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.97 | CX LogP: 3.57 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.94 |
| 1. Al-Khawaldeh I, Al Yasiri MJ, Aldred GG, Basmadjian C, Bordoni C, Harnor SJ, Heptinstall AB, Hobson SJ, Jennings CE, Khalifa S, Lebraud H, Martin MP, Miller DC, Shrives HJ, de Souza JV, Stewart HL, Temple M, Thomas HD, Totobenazara J, Tucker JA, Tudhope SJ, Wang LZ, Bronowska AK, Cano C, Endicott JA, Golding BT, Hardcastle IR, Hickson I, Wedge SR, Willmore E, Noble MEM, Waring MJ.. (2021) An Alkynylpyrimidine-Based Covalent Inhibitor That Targets a Unique Cysteine in NF-κB-Inducing Kinase., 64 (14.0): [PMID:34212719] [10.1021/acs.jmedchem.0c01249] |
Source(1):
