ID: ALA2145250
Chembl Id: CHEMBL2145250
PubChem CID: 53257196
Max Phase: Preclinical
Molecular Formula: C18H18F3N5O2S
Molecular Weight: 425.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
Standard InChI: InChI=1S/C18H18F3N5O2S/c1-12-4-5-22-16(10-12)23-17(29)25-8-6-24(7-9-25)14-3-2-13(18(19,20)21)11-15(14)26(27)28/h2-5,10-11H,6-9H2,1H3,(H,22,23,29)
Standard InChI Key: AGWAEWJPKFNDHK-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 425.44 | Molecular Weight (Monoisotopic): 425.1133 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.15 |
| 1. PubChem BioAssay data set, |
Source(1):
