N-(2-(dimethylamino)-5-((7-(3-(4-methylpiperazin-1-yl)propyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)furan-2-carboxamide

ID: ALA4793408

PubChem CID: 162674150

Max Phase: Preclinical

Molecular Formula: C30H38N8O2S

Molecular Weight: 574.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6ccco6)c5)c34)C2)CC1

Standard InChI:  InChI=1S/C30H38N8O2S/c1-35(2)24-8-7-21(18-23(24)34-29(39)25-6-4-17-40-25)33-28-27-22-9-12-38(19-26(22)41-30(27)32-20-31-28)11-5-10-37-15-13-36(3)14-16-37/h4,6-8,17-18,20H,5,9-16,19H2,1-3H3,(H,34,39)(H,31,32,33)

Standard InChI Key:  GYOUQTXEVOTMGC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  1  2  1  0
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  2 32  1  0
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 39 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793408

   ---

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: 574.76

Molecular Weight (Monoisotopic): 574.2838

AlogP: 4.34

#Rotatable Bonds: 9

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.18

CX LogP: 3.63

CX LogD: 2.73

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -2.10

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