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5-[(2-chlorophenyl)sulfanyl]-2-[6-(cyclohexylamino)pyridin-2-yl]-6'-[(3,4-difluorophenyl)amino]-4-hydroxy-1,2,3,6-tetrahydro-[2,2'-bipyridin]-6-one ID: ALA5181496
PubChem CID: 168272381
Max Phase: Preclinical
Molecular Formula: C33H30ClF2N5O2S
Molecular Weight: 634.15
Associated Items:
Names and Identifiers Canonical SMILES: O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCCCC3)n2)CC(O)=C1Sc1ccccc1Cl
Standard InChI: InChI=1S/C33H30ClF2N5O2S/c34-22-10-4-5-11-26(22)44-31-25(42)19-33(41-32(31)43,27-12-6-14-29(39-27)37-20-8-2-1-3-9-20)28-13-7-15-30(40-28)38-21-16-17-23(35)24(36)18-21/h4-7,10-18,20,42H,1-3,8-9,19H2,(H,37,39)(H,38,40)(H,41,43)
Standard InChI Key: YZBODLLOYFPXDM-UHFFFAOYSA-N
Molfile:
RDKit 2D
44 49 0 0 0 0 0 0 0 0999 V2000
3.8766 2.8408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 2.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9113 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 1.9959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 2.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 0.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 0.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1599 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1410 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 1.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7866 -0.7410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1434 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 2.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3821 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 2.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3821 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -2.1330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 -1.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9802 -2.8708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 -1.2803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 3 1 0
9 8 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 9 1 0
15 16 2 0
13 17 1 0
13 18 1 0
19 17 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
17 23 1 0
24 18 2 0
25 24 1 0
26 25 2 0
27 26 1 0
28 27 2 0
18 28 1 0
22 29 1 0
29 30 1 0
31 30 1 0
32 31 1 0
33 32 1 0
34 33 1 0
35 34 1 0
30 35 1 0
25 36 1 0
36 37 1 0
38 37 2 0
39 38 1 0
40 39 2 0
41 40 1 0
42 41 2 0
37 42 1 0
41 43 1 0
40 44 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 634.15Molecular Weight (Monoisotopic): 633.1777AlogP: 8.22#Rotatable Bonds: 8Polar Surface Area: 99.17Molecular Species: ACIDHBA: 7HBD: 4#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.89CX Basic pKa: 6.24CX LogP: 6.51CX LogD: 5.54Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: -1.10
References 1. Wei B, Robarge K, Labadie SS, Chen J, Corson LB, DiPasquale A, Dragovich PS, Eigenbrot C, Evangelista M, Fauber BP, Hitz A, Hong R, Lai KW, Liu W, Ma S, Malek S, O'Brien T, Pang J, Peterson D, Salphati L, Sampath D, Sideris S, Ultsch M, Xu Z, Yen I, Yu D, Yue Q, Zhou A, Purkey HE.. (2022) Structure-based optimization of hydroxylactam as potent, cell-active inhibitors of lactate dehydrogenase., 59 [PMID:35065235 ] [10.1016/j.bmcl.2022.128576 ] 2. Wei B, Robarge K, Labadie SS, Chen J, Corson LB, DiPasquale A, Dragovich PS, Eigenbrot C, Evangelista M, Fauber BP, Hitz A, Hong R, Lai KW, Liu W, Ma S, Malek S, O'Brien T, Pang J, Peterson D, Salphati L, Sampath D, Sideris S, Ultsch M, Xu Z, Yen I, Yu D, Yue Q, Zhou A, Purkey HE.. (2022) Structure-based optimization of hydroxylactam as potent, cell-active inhibitors of lactate dehydrogenase., 59 [PMID:35065235 ] [10.1016/j.bmcl.2022.128576 ]