6-((3,5-Bis(trifluoromethyl)phenyl)carbamothioyl)-2-(2-fluorobenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

ID: ALA4569048

PubChem CID: 155550837

Max Phase: Preclinical

Molecular Formula: C24H17F7N4O2S2

Molecular Weight: 590.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2

Standard InChI:  InChI=1S/C24H17F7N4O2S2/c25-16-4-2-1-3-14(16)20(37)34-21-18(19(32)36)15-5-6-35(10-17(15)39-21)22(38)33-13-8-11(23(26,27)28)7-12(9-13)24(29,30)31/h1-4,7-9H,5-6,10H2,(H2,32,36)(H,33,38)(H,34,37)

Standard InChI Key:  WSBXHCJZGYKEGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.1412  -27.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8550  -28.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6344  -28.6638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9304  -27.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   37.1683  -28.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8964  -28.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8981  -29.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6119  -30.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3151  -29.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7274  -29.6478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1859  -27.6118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6170  -30.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6129  -31.6930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569048

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.55

Molecular Weight (Monoisotopic): 590.0681

AlogP: 6.03

#Rotatable Bonds: 4

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.39

CX Basic pKa: ┄

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -2.03

References

1. Wang G, Zhao Y, Liu Y, Sun D, Zhen Y, Liu J, Fu L, Zhang L, Ouyang L..  (2020)  Discovery of a Novel Dual-Target Inhibitor of ERK1 and ERK5 That Induces Regulated Cell Death to Overcome Compensatory Mechanism in Specific Tumor Types.,  63  (8): [PMID:32078308] [10.1021/acs.jmedchem.9b01896]

Source

Source(1):

• Scientific Literature