ID: ALA2078812
Chembl Id: CHEMBL2078812
Max Phase: Preclinical
Molecular Formula: C17H18F2N4O2S
Molecular Weight: 380.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=O)Nc1sc(-c2cc(F)cc(F)c2)cc1C(=O)N[C@H]1CCCNC1
Standard InChI: InChI=1S/C17H18F2N4O2S/c18-10-4-9(5-11(19)6-10)14-7-13(16(26-14)23-17(20)25)15(24)22-12-2-1-3-21-8-12/h4-7,12,21H,1-3,8H2,(H,22,24)(H3,20,23,25)/t12-/m0/s1
Standard InChI Key: GDRXUUOZSYPBPT-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: 380.42 | Molecular Weight (Monoisotopic): 380.1119 | AlogP: 2.67 | #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: 10.60 | CX Basic pKa: 9.49 | CX LogP: 2.36 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.32 |
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):