ID: ALA2145423
Chembl Id: CHEMBL2145423
PubChem CID: 53257132
Max Phase: Preclinical
Molecular Formula: C23H21F6N5S
Molecular Weight: 513.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccc(C(F)(F)F)cc34)CC2)c1
Standard InChI: InChI=1S/C23H21F6N5S/c1-13-9-14(2)30-20(10-13)32-21(35)34-7-5-33(6-8-34)18-12-19(23(27,28)29)31-17-4-3-15(11-16(17)18)22(24,25)26/h3-4,9-12H,5-8H2,1-2H3,(H,30,32,35)
Standard InChI Key: BNDBWSREIIFTBN-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: 513.51 | Molecular Weight (Monoisotopic): 513.1422 | AlogP: 5.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.72 | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.64 |
| 1. PubChem BioAssay data set, |
Source(1):
