ID: ALA5270536
Chembl Id: CHEMBL5270536
Max Phase: Preclinical
Molecular Formula: C18H20N4O
Molecular Weight: 308.38
Associated Items:
Canonical SMILES: N=C(N)N1CCc2cc(NC(=O)Cc3ccccc3)ccc2C1
Standard InChI: InChI=1S/C18H20N4O/c19-18(20)22-9-8-14-11-16(7-6-15(14)12-22)21-17(23)10-13-4-2-1-3-5-13/h1-7,11H,8-10,12H2,(H3,19,20)(H,21,23)
Standard InChI Key: CJBKJAIFNAXQBI-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: 308.38 | Molecular Weight (Monoisotopic): 308.1637 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.21 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.96 | CX Basic pKa: 11.98 | CX LogP: 2.06 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.35 |
| 1. Peiffer AL, Garlick JM, Wu Y, Wotring JW, Arora S, Harmata AS, Bochar DA, Stephenson CJ, Soellner MB, Sexton JZ, Brooks CL, Mapp AK.. (2023) TMPRSS2 Inhibitor Discovery Facilitated through an In Silico and Biochemical Screening Platform., 14 (6): [PMID:37284689] [10.1021/acsmedchemlett.3c00035] |
Source(1):
