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2-((3-ethyl-5-(3-methyl-6-(trifluoromethyl)benzo[d]thiazol-2(3H)-ylidene)-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: ALA3091931
PubChem CID: 76324540
Max Phase: Preclinical
Molecular Formula: C36H44ClF3N6O3S3
Molecular Weight: 761.98
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCn1c(=O)/c(=C2\Sc3cc(C(F)(F)F)ccc3N2C)s/c1=C\c1cccc[n+]1CCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Cl-]
Standard InChI: InChI=1S/C36H43F3N6O3S3.ClH/c1-3-45-30(51-32(33(45)47)34-43(2)26-16-15-23(36(37,38)39)20-28(26)50-34)21-24-12-8-11-19-44(24)18-10-5-4-9-17-40-29(46)14-7-6-13-27-31-25(22-49-27)41-35(48)42-31;/h8,11-12,15-16,19-21,25,27,31H,3-7,9-10,13-14,17-18,22H2,1-2H3,(H2-,40,41,42,46,48);1H/b34-32+;/t25-,27-,31-;/m0./s1
Standard InChI Key: XRSVCWJAWJYCAP-AIZXKDSTSA-N
Molfile:
RDKit 2D
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17.7374 -22.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7363 -22.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.4425 -21.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.6428 -19.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8955 -19.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2327 -19.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3214 -20.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4744 -20.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.8822 -20.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5438 -19.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2900 -20.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9516 -19.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6978 -20.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3594 -19.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1056 -20.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2747 -18.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7672 -19.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5134 -19.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1750 -19.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9212 -19.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0882 -20.5073 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33.9009 -20.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6271 -19.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2312 -19.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9370 -19.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7690 -18.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9595 -18.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.3168 -18.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0426 -18.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8049 -20.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0282 -23.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3209 -22.8495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17.0276 -24.0759 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.3149 -23.6614 0.0000 F 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
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7 8 1 0
8 9 1 0
9 10 1 0
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11 12 1 0
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9 11 2 0
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20 21 1 0
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30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
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40 39 1 1
40 41 1 0
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45 46 1 0
46 47 1 0
47 43 1 0
46 48 2 0
43 49 1 6
44 50 1 6
3 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: 761.98Molecular Weight (Monoisotopic): 761.2584AlogP: 4.78#Rotatable Bonds: 14Polar 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: 1.82CX LogD: 1.82Aromatic Rings: 3Heavy Atoms: 51QED Weighted: 0.12Np Likeness Score: -0.87
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 ]
