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3,4-difluoro-N-((3-methyl-5-(2-((2-methylthiazol-5-yl)methyl)hydrazinecarbonyl)pyrazin-2-yl)methyl)benzenesulfonamide ID: ALA4555447
PubChem CID: 155557332
Max Phase: Preclinical
Molecular Formula: C18H18F2N6O3S2
Molecular Weight: 468.51
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ncc(CNNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1
Standard InChI: InChI=1S/C18H18F2N6O3S2/c1-10-16(9-24-31(28,29)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(27)26-23-7-12-6-21-11(2)30-12/h3-6,8,23-24H,7,9H2,1-2H3,(H,26,27)
Standard InChI Key: GQZYNDOCLREQTQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
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5.1629 -15.6543 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 -14.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -16.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 -17.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 -16.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -16.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 -15.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -16.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3212 -17.2691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 -18.0980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 -16.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5790 -15.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2856 -16.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2785 -16.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9842 -17.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6940 -16.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6936 -16.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9873 -15.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4012 -17.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4000 -18.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1094 -16.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8166 -17.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5248 -16.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -17.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3172 -18.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1163 -18.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5259 -17.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9799 -16.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4477 -19.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5683 -17.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
4 10 1 0
5 11 1 0
7 2 1 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
17 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 25 2 0
27 30 1 0
15 31 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 468.51Molecular Weight (Monoisotopic): 468.0850AlogP: 1.74#Rotatable Bonds: 8Polar Surface Area: 125.97Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.92CX Basic pKa: 3.28CX LogP: 0.39CX LogD: 0.38Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -2.24
References 1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT.. (2018) Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action., 62 (1): [PMID:29446949 ] [10.1021/acs.jmedchem.7b01640 ]