4-(2-Benzofuranyl)-8-hydroxy-7-(3-(morpholin-4-yl)propanamido)quinoline

ID: ALA4474912

PubChem CID: 155537498

Max Phase: Preclinical

Molecular Formula: C24H23N3O4

Molecular Weight: 417.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCOCC1)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O

Standard InChI:  InChI=1S/C24H23N3O4/c28-22(8-10-27-11-13-30-14-12-27)26-19-6-5-18-17(7-9-25-23(18)24(19)29)21-15-16-3-1-2-4-20(16)31-21/h1-7,9,15,29H,8,10-14H2,(H,26,28)

Standard InChI Key:  FOXYYCJUQCUSPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.8029  -15.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0952  -14.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8028  -16.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3873  -16.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474912

   ---

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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 87.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.06

CX Basic pKa: 6.91

CX LogP: 2.39

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.90

References

1. Abraham AD, Esquer H, Zhou Q, Tomlinson N, Hamill BD, Abbott JM, Li L, Pike LA, Rinaldetti S, Ramirez DA, Lunghofer PJ, Gomez JD, Schaack J, Nemkov T, D'Alessandro A, Hansen KC, Gustafson DL, Messersmith WA, LaBarbera DV..  (2019)  Drug Design Targeting T-Cell Factor-Driven Epithelial-Mesenchymal Transition as a Therapeutic Strategy for Colorectal Cancer.,  62  (22): [PMID:31675229] [10.1021/acs.jmedchem.9b01065]

Source

Source(1):

• Scientific Literature