Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA4172554
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O
Molecular Weight: 325.29
Molecule Type: Small molecule
Associated Items:
ID: ALA4172554
Max Phase: Preclinical
Molecular Formula: C14H14F3N5O
Molecular Weight: 325.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cnc(C(=O)NCCNc2ncccc2C(F)(F)F)cn1
Standard InChI: InChI=1S/C14H14F3N5O/c1-9-7-22-11(8-21-9)13(23)20-6-5-19-12-10(14(15,16)17)3-2-4-18-12/h2-4,7-8H,5-6H2,1H3,(H,18,19)(H,20,23)
Standard InChI Key: BCCBHPZUNYYRBU-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: Small molecule | 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: 325.29 | Molecular Weight (Monoisotopic): 325.1150 | AlogP: 2.04 | #Rotatable Bonds: 5 |
Polar Surface Area: 79.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.86 | CX Basic pKa: 5.67 | CX LogP: 0.66 | CX LogD: 0.65 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.85 |
1. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM.. (2018) Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics., 146 [PMID:29396363] [10.1016/j.ejmech.2017.11.032] |
Source(1):