ID: ALA2141621
Chembl Id: CHEMBL2141621
PubChem CID: 53257092
Max Phase: Preclinical
Molecular Formula: C19H20BrF3N4S
Molecular Weight: 473.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Br)cc(C(F)(F)F)c3)CC2)c1
Standard InChI: InChI=1S/C19H20BrF3N4S/c1-12-7-13(2)24-17(8-12)25-18(28)27-5-3-26(4-6-27)16-10-14(19(21,22)23)9-15(20)11-16/h7-11H,3-6H2,1-2H3,(H,24,25,28)
Standard InChI Key: ACTOPBIIHGTMCR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 473.36 | Molecular Weight (Monoisotopic): 472.0544 | AlogP: 5.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.89 |
| 1. PubChem BioAssay data set, |
Source(1):
