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ID: ALA2443207
Max Phase: Preclinical
Molecular Formula: C14H15N3O3S2
Molecular Weight: 337.43
Molecule Type: Small molecule
Associated Items:
ID: ALA2443207
Max Phase: Preclinical
Molecular Formula: C14H15N3O3S2
Molecular Weight: 337.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
Standard InChI: InChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-4-3-5-12(6-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20)
Standard InChI Key: DCKYAWSZZLXHQF-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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Molecular Weight: 337.43 | Molecular Weight (Monoisotopic): 337.0555 | AlogP: 1.66 | #Rotatable Bonds: 6 |
Polar Surface Area: 103.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.97 | CX Basic pKa: 1.50 | CX LogP: 1.84 | CX LogD: 1.84 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -2.02 |
1. Čapkauskaitė E, Zubrienė A, Smirnov A, Torresan J, Kišonaitė M, Kazokaitė J, Gylytė J, Michailovienė V, Jogaitė V, Manakova E, Gražulis S, Tumkevičius S, Matulis D.. (2013) Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII., 21 (22): [PMID:24103428] [10.1016/j.bmc.2013.09.029] |
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