The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(R)-5-(4-Chlorophenyl)-4-(3-(4-(4-(4-(4-(4-hydroxy-4-methylpiperidin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)-phenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid ID: ALA2170836
PubChem CID: 59054194
Max Phase: Preclinical
Molecular Formula: C52H56ClF3N6O7S3
Molecular Weight: 1065.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(C)(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
Standard InChI: InChI=1S/C52H56ClF3N6O7S3/c1-35-47(50(63)64)48(49(59(35)3)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)62-30-28-61(29-31-62)41-18-16-39(17-19-41)58-72(68,69)44-20-21-45(46(33-44)71(66,67)52(54,55)56)57-40(34-70-43-10-5-4-6-11-43)22-25-60-26-23-51(2,65)24-27-60/h4-21,32-33,40,57-58,65H,22-31,34H2,1-3H3,(H,63,64)/t40-/m1/s1
Standard InChI Key: RPXODVJZSQMEMB-RRHRGVEJSA-N
Molfile:
RDKit 2D
72 79 0 0 0 0 0 0 0 0999 V2000
19.1049 -9.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7005 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2915 -9.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6934 -4.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2890 -3.9621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.8800 -4.6653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8833 -1.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7005 -1.5064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.2955 -0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0016 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0004 -3.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7085 -3.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4181 -3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4153 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7067 -2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4107 -1.0996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1196 -1.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1199 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8280 -2.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5355 -2.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5304 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8217 -1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2413 -2.7197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2429 -3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9483 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6566 -3.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6551 -2.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9451 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3616 -3.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3607 -4.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0678 -5.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7763 -4.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7732 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0655 -3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4767 -3.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2246 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7689 -3.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3574 -2.5370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5588 -2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9514 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1195 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5108 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7337 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5688 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1789 -2.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1234 -0.5370 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27.6867 -1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5820 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3977 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7927 -5.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.1760 -4.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5850 -3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8770 -3.9628 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.5856 -2.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.8733 -3.1449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.7083 -4.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4159 -5.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4157 -6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1237 -4.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8313 -5.1911 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20.8311 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1233 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1227 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8309 -7.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5410 -7.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5381 -6.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7079 -6.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7077 -7.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9989 -7.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9968 -8.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4122 -8.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4160 -7.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 2 0
6 5 2 0
8 7 2 0
9 8 2 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
15 8 1 0
8 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
23 24 1 0
23 28 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
20 23 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 29 1 0
26 29 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 35 2 0
33 35 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 40 1 0
39 40 1 0
43 46 1 0
38 47 1 0
37 48 1 0
36 49 1 0
49 50 2 0
49 51 1 0
11 5 1 0
5 52 1 0
52 53 1 0
52 54 1 0
52 55 1 0
12 56 1 0
56 57 1 0
57 58 1 1
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 61 1 0
58 67 1 0
67 68 1 0
68 69 1 0
68 72 1 0
69 70 1 0
70 2 1 0
2 71 1 0
71 72 1 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: 1065.70Molecular Weight (Monoisotopic): 1064.3013AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Chen J, Zhou H, Aguilar A, Liu L, Bai L, McEachern D, Yang CY, Meagher JL, Stuckey JA, Wang S.. (2012) Structure-based discovery of BM-957 as a potent small-molecule inhibitor of Bcl-2 and Bcl-xL capable of achieving complete tumor regression., 55 (19): [PMID:23030453 ] [10.1021/jm3010306 ]
