(E)-6-Methyl-N-(4-(3-(3,4,5-trimethoxyphenyl)acryloyl)phenyl)thieno[2,3-b]quinoline-2-carboxamide

ID: ALA4568408

PubChem CID: 155560610

Max Phase: Preclinical

Molecular Formula: C31H26N2O5S

Molecular Weight: 538.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H26N2O5S/c1-18-5-11-24-21(13-18)16-22-17-28(39-31(22)33-24)30(35)32-23-9-7-20(8-10-23)25(34)12-6-19-14-26(36-2)29(38-4)27(15-19)37-3/h5-17H,1-4H3,(H,32,35)/b12-6+

Standard InChI Key:  UWIYEYRJJQXAOU-WUXMJOGZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4568408

   ---

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: 538.63

Molecular Weight (Monoisotopic): 538.1562

AlogP: 6.93

#Rotatable Bonds: 8

Polar Surface Area: 86.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa: 3.90

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -0.94

References

1. Abdelbaset MS, Abdel-Aziz M, Ramadan M, Abdelrahman MH, Abbas Bukhari SN, Ali TFS, Abuo-Rahma GEA..  (2019)  Discovery of novel thienoquinoline-2-carboxamide chalcone derivatives as antiproliferative EGFR tyrosine kinase inhibitors.,  27  (6): [PMID:30744932] [10.1016/j.bmc.2019.02.012]

Source

Source(1):

• Scientific Literature