ID: ALA2130722
Chembl Id: CHEMBL2130722
PubChem CID: 53257155
Max Phase: Preclinical
Molecular Formula: C17H17ClF3N5S
Molecular Weight: 415.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
Standard InChI: InChI=1S/C17H17ClF3N5S/c1-11-2-3-22-14(8-11)24-16(27)26-6-4-25(5-7-26)15-13(18)9-12(10-23-15)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,22,24,27)
Standard InChI Key: QTIYBXLKHOGOMW-UHFFFAOYSA-N
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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: 415.87 | Molecular Weight (Monoisotopic): 415.0845 | AlogP: 3.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.95 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -2.19 |
| 1. PubChem BioAssay data set, |
Source(1):
