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2-(5-(cyclopropylmethyl)-3-(3-(4,4-difluorocyclohex-1-enyl)-4-fluorophenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid ID: ALA4284356
PubChem CID: 139465405
Max Phase: Preclinical
Molecular Formula: C30H26F4N4O4S2
Molecular Weight: 646.69
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C4=CCC(F)(F)CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Standard InChI: InChI=1S/C30H26F4N4O4S2/c31-22-5-4-19(14-20(22)18-7-9-30(33,34)10-8-18)27-21(11-17-3-6-26(23(32)12-17)44(35,41)42)25(13-16-1-2-16)38(37-27)29-36-24(15-43-29)28(39)40/h3-7,12,14-16H,1-2,8-11,13H2,(H,39,40)(H2,35,41,42)
Standard InChI Key: SOJQTDIBDMTZJT-UHFFFAOYSA-N
Molfile:
RDKit 2D
44 49 0 0 0 0 0 0 0 0999 V2000
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26.9318 -9.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5402 -10.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3138 -10.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8770 -8.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0970 -9.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7156 -8.7314 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
25.4964 -16.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7196 -16.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1046 -16.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
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19 20 2 0
20 4 1 0
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24 23 1 0
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28 29 1 0
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18 25 1 0
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36 37 1 0
36 40 2 0
37 38 1 0
38 2 1 0
2 39 1 0
39 40 1 0
32 36 1 0
33 41 1 0
27 42 1 0
42 43 1 0
42 44 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 646.69Molecular Weight (Monoisotopic): 646.1332AlogP: 6.37#Rotatable Bonds: 9Polar Surface Area: 128.17Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.17CX Basic pKa: 1.39CX LogP: 6.66CX LogD: 3.32Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.20Np Likeness Score: -0.95