(E)-6-Methoxy-N-(4-(3-(3-methoxyphenyl)acryloyl)phenyl)thieno[2,3-b]quinoline-2-carboxamide

ID: ALA4474429

PubChem CID: 155536946

Max Phase: Preclinical

Molecular Formula: C29H22N2O4S

Molecular Weight: 494.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H22N2O4S/c1-34-23-5-3-4-18(14-23)6-13-26(32)19-7-9-22(10-8-19)30-28(33)27-17-21-15-20-16-24(35-2)11-12-25(20)31-29(21)36-27/h3-17H,1-2H3,(H,30,33)/b13-6+

Standard InChI Key:  AHCRVXPNTLOVJQ-AWNIVKPZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474429

   ---

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: 494.57

Molecular Weight (Monoisotopic): 494.1300

AlogP: 6.62

#Rotatable Bonds: 7

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: 3.85

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -1.13

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