ID: ALA5094948
Max Phase: Preclinical
Molecular Formula: C25H28FN5O4S
Molecular Weight: 513.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
Standard InChI: InChI=1S/C25H28FN5O4S/c1-4-20(22-9-10-28-25(30-22)31-36(33,34)19-6-7-19)24(32)29-23-8-5-16(12-21(23)26)17-11-18(14-27-13-17)35-15(2)3/h5,8-15,19-20H,4,6-7H2,1-3H3,(H,29,32)(H,28,30,31)
Standard InChI Key: DCUZTDODXAHBRM-UHFFFAOYSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 513.60 | Molecular Weight (Monoisotopic): 513.1846 | AlogP: 4.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 123.17 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.46 | CX Basic pKa: 4.38 | CX LogP: 3.51 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.58 |
References
| 1. (2019) Aminopyrimidine derivatives as ctps1 inhibitors, |
Source
Source(1):