2-((3-ethyl-5-(5-fluoro-3-methylbenzo[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: ALA3091943

PubChem CID: 76320880

Max Phase: Preclinical

Molecular Formula: C35H44ClFN6O3S3

Molecular Weight: 711.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)/c(=C2\Sc3ccc(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/C35H43FN6O3S3.ClH/c1-3-42-30(48-32(33(42)44)34-40(2)26-20-23(36)15-16-27(26)47-34)21-24-12-8-11-19-41(24)18-10-5-4-9-17-37-29(43)14-7-6-13-28-31-25(22-46-28)38-35(45)39-31;/h8,11-12,15-16,19-21,25,28,31H,3-7,9-10,13-14,17-18,22H2,1-2H3,(H2-,37,38,39,43,45);1H/b34-32+;/t25-,28-,31-;/m0./s1

Standard InChI Key:  OMJXGLRZSFKQRT-RDPWGNTKSA-N

Molfile:  

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M  CHG  2   1  -1  22   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 711.98

Molecular Weight (Monoisotopic): 711.2616

AlogP: 3.90

#Rotatable Bonds: 14

Polar Surface Area: 99.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.93

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]

Source

Source(1):

• Scientific Literature