(E)-N-(4-(3-(3-Methoxyphenyl)acryloyl)phenyl)-6-methylthieno[2,3-b]quinoline-2-carboxamide

ID: ALA4540070

PubChem CID: 155549841

Max Phase: Preclinical

Molecular Formula: C29H22N2O3S

Molecular Weight: 478.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5cc(C)ccc5nc4s3)cc2)c1

Standard InChI:  InChI=1S/C29H22N2O3S/c1-18-6-12-25-21(14-18)16-22-17-27(35-29(22)31-25)28(33)30-23-10-8-20(9-11-23)26(32)13-7-19-4-3-5-24(15-19)34-2/h3-17H,1-2H3,(H,30,33)/b13-7+

Standard InChI Key:  OROYVJGETKQDEB-NTUHNPAUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540070

   ---

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: 478.57

Molecular Weight (Monoisotopic): 478.1351

AlogP: 6.91

#Rotatable Bonds: 6

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.69

CX Basic pKa: 3.90

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.26

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