N-(2-(dimethylamino)-5-((7-isonicotinoyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)furan-2-carboxamide

ID: ALA4785969

PubChem CID: 162667660

Max Phase: Preclinical

Molecular Formula: C28H25N7O3S

Molecular Weight: 539.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccncc2)C4)cc1NC(=O)c1ccco1

Standard InChI:  InChI=1S/C28H25N7O3S/c1-34(2)21-6-5-18(14-20(21)33-26(36)22-4-3-13-38-22)32-25-24-19-9-12-35(28(37)17-7-10-29-11-8-17)15-23(19)39-27(24)31-16-30-25/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,33,36)(H,30,31,32)

Standard InChI Key:  TURPVNVCZUWMIV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4785969

   ---

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: 539.62

Molecular Weight (Monoisotopic): 539.1740

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 116.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -2.28

References

1. Pang H,Wang N,Chai J,Wang X,Zhang Y,Bi Z,Wu W,He G.  (2020)  Discovery of novel TNNI3K inhibitor suppresses pyroptosis and apoptosis in murine myocardial infarction injury.,  197  [PMID:32344181] [10.1016/j.ejmech.2020.112314]

Source

Source(1):

• Scientific Literature