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2-((5-(5-(1,1-difluoroethyl)-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)-1-(6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexyl)pyridinium chloride ID: ALA3091929
PubChem CID: 76335367
Max Phase: Preclinical
Molecular Formula: C37H47ClF2N6O3S3
Molecular Weight: 758.02
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCn1c(=O)/c(=C2\Sc3ccc(C(C)(F)F)cc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
Standard InChI: InChI=1S/C37H46F2N6O3S3.ClH/c1-4-45-31(51-33(34(45)47)35-43(3)27-21-24(37(2,38)39)16-17-28(27)50-35)22-25-13-9-12-20-44(25)19-11-6-5-10-18-40-30(46)15-8-7-14-29-32-26(23-49-29)41-36(48)42-32;/h9,12-13,16-17,20-22,26,29,32H,4-8,10-11,14-15,18-19,23H2,1-3H3,(H2-,40,41,42,46,48);1H/b35-33+;/t26-,29-,32-;/m0./s1
Standard InChI Key: UTUNDBGCHTXPAT-GAHOZNGTSA-N
Molfile:
RDKit 2D
54 58 0 0 0 0 0 0 0 0999 V2000
26.0676 -15.9352 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.2917 -15.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2905 -16.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9986 -17.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9968 -15.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.4886 -16.9223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.9723 -16.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.7879 -16.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2684 -16.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.7062 -15.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6204 -14.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0162 -17.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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23.2824 -14.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1971 -13.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4498 -12.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7870 -13.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8757 -14.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0287 -14.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6902 -13.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4365 -14.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0980 -13.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8443 -14.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5058 -13.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2521 -13.9676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9136 -13.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6599 -13.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8290 -12.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.3214 -13.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0677 -13.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7292 -13.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4755 -13.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6425 -14.3248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33.4551 -14.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1814 -13.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7855 -13.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4913 -13.2572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.3233 -12.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5138 -12.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.8711 -11.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.5969 -12.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.3592 -14.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5839 -15.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5837 -14.6229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.8763 -15.8489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.8733 -15.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 7 2 0
6 5 2 0
5 2 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 6 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 11 1 0
9 11 2 0
14 16 2 0
16 17 1 0
12 18 2 0
10 19 1 0
13 20 1 0
20 21 1 0
17 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
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22 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
40 39 1 1
40 41 1 0
41 42 1 0
42 44 1 0
43 40 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 43 1 0
46 48 2 0
43 49 1 6
44 50 1 6
2 51 1 0
51 52 1 0
51 53 1 0
51 54 1 0
M CHG 2 1 -1 22 1
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: 758.02Molecular Weight (Monoisotopic): 757.2834AlogP: 4.87#Rotatable Bonds: 15Polar Surface Area: 99.35Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.49CX Basic pKa: ┄CX LogP: 1.58CX LogD: 1.58Aromatic Rings: 3Heavy Atoms: 51QED Weighted: 0.12Np Likeness Score: -0.76
References 1. Li X, Srinivasan SR, Connarn J, Ahmad A, Young ZT, Kabza AM, Zuiderweg ER, Sun D, Gestwicki JE.. (2013) Analogs of the Allosteric Heat Shock Protein 70 (Hsp70) Inhibitor, MKT-077, as Anti-Cancer Agents., 4 (11): [PMID:24312699 ] [10.1021/ml400204n ] 2. Li, Xiaokai and 8 more authors. 2013-11-14 Analogs of the Allosteric Heat Shock Protein 70 (Hsp70) Inhibitor, MKT-077, as Anti-Cancer Agents. [PMID:24312699 ] 3. Cheeseman, Matthew D and 12 more authors. 2016-05-26 Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of HSP70. [PMID:27119979 ] 4. Shao, Hao and 12 more authors. 2018-07-26 Exploration of Benzothiazole Rhodacyanines as Allosteric Inhibitors of Protein-Protein Interactions with Heat Shock Protein 70 (Hsp70). [PMID:29953808 ]
