Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4115234
Max Phase: Preclinical
Molecular Formula: C13H12ClFN2OS
Molecular Weight: 298.77
Molecule Type: Small molecule
Associated Items:
ID: ALA4115234
Max Phase: Preclinical
Molecular Formula: C13H12ClFN2OS
Molecular Weight: 298.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](N)c1ccc(Cl)c(C(=O)c2nccs2)c1F
Standard InChI: InChI=1S/C13H12ClFN2OS/c1-2-9(16)7-3-4-8(14)10(11(7)15)12(18)13-17-5-6-19-13/h3-6,9H,2,16H2,1H3/t9-/m1/s1
Standard InChI Key: HCBBLUHWCVCKQK-SECBINFHSA-N
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: 298.77 | Molecular Weight (Monoisotopic): 298.0343 | AlogP: 3.58 | #Rotatable Bonds: 4 |
Polar Surface Area: 55.98 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.28 | CX LogD: 1.97 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.11 |
1. (2015) Pharmaceutical compounds, |
Source(1):