| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205857
Max Phase: Preclinical
Molecular Formula: C14H15FN4O4S
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N)cc(OCCNC(=O)c2ccc(S(=O)(=O)F)cc2)n1
Standard InChI: InChI=1S/C14H15FN4O4S/c1-9-18-12(16)8-13(19-9)23-7-6-17-14(20)10-2-4-11(5-3-10)24(15,21)22/h2-5,8H,6-7H2,1H3,(H,17,20)(H2,16,18,19)
Standard InChI Key: DQEYWLJRFUBYFU-UHFFFAOYSA-N
Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 354.36 | Molecular Weight (Monoisotopic): 354.0798 | AlogP: 0.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 6.10 | CX LogP: 1.31 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.02 |
References
| 1. Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.. (2018) Small molecule inhibitors of anthrax edema factor., 28 (2): [PMID:29198864] [10.1016/j.bmcl.2017.11.040] |
Source
Source(1):