ID: ALA5172114
Chembl Id: CHEMBL5172114
PubChem CID: 139192784
Max Phase: Preclinical
Molecular Formula: C26H14N4
Molecular Weight: 382.43
Associated Items:
Canonical SMILES: N#Cc1ccc2c(ccn2-c2cc3ccccc3c3cc4cc(C#N)ccc4n23)c1
Standard InChI: InChI=1S/C26H14N4/c27-15-17-5-7-23-20(11-17)9-10-29(23)26-14-19-3-1-2-4-22(19)25-13-21-12-18(16-28)6-8-24(21)30(25)26/h1-14H
Standard InChI Key: DBCNEWYNDSFTEJ-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: 382.43 | Molecular Weight (Monoisotopic): 382.1218 | AlogP: 5.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.92 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 6 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.80 |
| 1. Lee SY, Namasivayam V, Boshta NM, Perotti A, Mirza S, Bua S, Supuran CT, Müller CE.. (2021) Discovery of potent nucleotide pyrophosphatase/phosphodiesterase3 (NPP3) inhibitors with ancillary carbonic anhydrase inhibition for cancer (immuno)therapy., 12 (7.0): [PMID:34355184] [10.1039/D1MD00117E] |
Source(1):
