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

ID: ALA4786692

PubChem CID: 162668023

Max Phase: Preclinical

Molecular Formula: C27H37N7O2S

Molecular Weight: 523.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cc(Nc2ncnc3sc4c(c23)CCN(CCCN2CCOCC2)C4)ccc1N(C)C

Standard InChI:  InChI=1S/C27H37N7O2S/c1-4-24(35)31-21-16-19(6-7-22(21)32(2)3)30-26-25-20-8-11-34(10-5-9-33-12-14-36-15-13-33)17-23(20)37-27(25)29-18-28-26/h6-7,16,18H,4-5,8-15,17H2,1-3H3,(H,31,35)(H,28,29,30)

Standard InChI Key:  HQKWRGIIGRDZHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 37 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4786692

   ---

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: 523.71

Molecular Weight (Monoisotopic): 523.2729

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 85.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: 7.16

CX LogP: 3.35

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -2.15

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