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

ID: ALA4525626

PubChem CID: 155543190

Max Phase: Preclinical

Molecular Formula: C24H21F3N4O3S2

Molecular Weight: 534.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=S)N1CCc2c(sc(NC(=O)c3ccccc3C(F)(F)F)c2C(N)=O)C1

Standard InChI:  InChI=1S/C24H21F3N4O3S2/c1-34-17-9-5-4-8-16(17)29-23(35)31-11-10-14-18(12-31)36-22(19(14)20(28)32)30-21(33)13-6-2-3-7-15(13)24(25,26)27/h2-9H,10-12H2,1H3,(H2,28,32)(H,29,35)(H,30,33)

Standard InChI Key:  GKNIUSRXCKVGGZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525626

   ---

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: 534.59

Molecular Weight (Monoisotopic): 534.1007

AlogP: 4.88

#Rotatable Bonds: 5

Polar Surface Area: 96.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.69

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.96

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