ID: ALA2079220
Chembl Id: CHEMBL2079220
Max Phase: Preclinical
Molecular Formula: C17H20N4O2S
Molecular Weight: 344.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=O)Nc1cc(-c2ccccc2)sc1C(=O)N[C@H]1CCCNC1
Standard InChI: InChI=1S/C17H20N4O2S/c18-17(23)21-13-9-14(11-5-2-1-3-6-11)24-15(13)16(22)20-12-7-4-8-19-10-12/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
Standard InChI Key: KZWJNCUHHASMNZ-LBPRGKRZSA-N
Alternative Forms
Alternative Forms:
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 |
|---|
Calculated Properties
| Molecular Weight: 344.44 | Molecular Weight (Monoisotopic): 344.1307 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.25 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.99 | CX Basic pKa: 9.52 | CX LogP: 2.26 | CX LogD: 0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.29 |
References
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(1):