(E)-1-(4-(Furo[2,3-b]quinolin-4-ylamino)phenyl)ethanone-O-2-Aminoethyloxime

ID: ALA1802732

Chembl Id: CHEMBL1802732

PubChem CID: 53361258

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OCCN)c1ccc(Nc2c3ccccc3nc3occc23)cc1

Standard InChI:  InChI=1S/C21H20N4O2/c1-14(25-27-13-11-22)15-6-8-16(9-7-15)23-20-17-4-2-3-5-19(17)24-21-18(20)10-12-26-21/h2-10,12H,11,13,22H2,1H3,(H,23,24)/b25-14+

Standard InChI Key:  FKEAHFMPSBODAQ-AFUMVMLFSA-N

Alternative Forms

1. Parent:

   

   ALA1802732

   N-[4-[(E)-N-(2-aminoethoxy)-C-methylcarbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine

2. Alternative Forms:

   

   ALA1802732

   N-[4-[(E)-N-(2-aminoethoxy)-C-methylcarbonimidoyl]phenyl]furo[2,3-b]quinolin-4-amine;hydrochloride

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 4.42

#Rotatable Bonds: 6

Polar Surface Area: 85.67

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.86

CX LogP: 3.25

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.45

References

1. Chen YW, Chen YL, Tseng CH, Liang CC, Yang CN, Yao YC, Lu PJ, Tzeng CC..  (2011)  Discovery of 4-anilinofuro[2,3-b]quinoline derivatives as selective and orally active compounds against non-small-cell lung cancers.,  54  (13): [PMID:21599000] [10.1021/jm200046z]

Source

Source(1):

• Scientific Literature