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ID: ALA1469845
Max Phase: Preclinical
Molecular Formula: C18H20FN3O2S
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
ID: ALA1469845
Max Phase: Preclinical
Molecular Formula: C18H20FN3O2S
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1CCN(C(S)=NCc2ccco2)CC1)c1cccc(F)c1
Standard InChI: InChI=1S/C18H20FN3O2S/c19-14-4-1-3-13(11-14)17(23)21-15-6-8-22(9-7-15)18(25)20-12-16-5-2-10-24-16/h1-5,10-11,15H,6-9,12H2,(H,20,25)(H,21,23)
Standard InChI Key: TVJCLFGPCHQLRR-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: 361.44 | Molecular Weight (Monoisotopic): 361.1260 | AlogP: 3.10 | #Rotatable Bonds: 4 |
Polar Surface Area: 57.84 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 1.03 | CX Basic pKa: 13.59 | CX LogP: 3.24 | CX LogD: 3.24 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -1.68 |
1. PubChem BioAssay data set, |
Source(1):