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

ID: ALA4520186

PubChem CID: 155541939

Max Phase: Preclinical

Molecular Formula: C24H18F6N4O2S2

Molecular Weight: 572.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCN(C(=S)Nc1ccc(C(F)(F)F)cc1)C2

Standard InChI:  InChI=1S/C24H18F6N4O2S2/c25-23(26,27)13-3-1-12(2-4-13)20(36)33-21-18(19(31)35)16-9-10-34(11-17(16)38-21)22(37)32-15-7-5-14(6-8-15)24(28,29)30/h1-8H,9-11H2,(H2,31,35)(H,32,37)(H,33,36)

Standard InChI Key:  PJGWEAVDKIKFIX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520186

   ---

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: 572.56

Molecular Weight (Monoisotopic): 572.0775

AlogP: 5.89

#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: 13.55

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.77

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