4-chloro-N-(3-fluoro-4-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

ID: ALA3780676

Chembl Id: CHEMBL3780676

PubChem CID: 127029809

Max Phase: Preclinical

Molecular Formula: C40H36ClF2N5O5

Molecular Weight: 740.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C40H36ClF2N5O5/c1-46-17-19-47(20-18-46)16-5-21-52-36-24-31-29(23-35(36)51-2)33(14-15-44-31)53-34-13-10-26(22-30(34)43)45-39(49)37-38(41)28-6-3-4-7-32(28)48(40(37)50)27-11-8-25(42)9-12-27/h3-4,6-15,22-24H,5,16-21H2,1-2H3,(H,45,49)

Standard InChI Key:  HBQMROYUNHRFSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3780676

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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: 740.21

Molecular Weight (Monoisotopic): 739.2373

AlogP: 7.54

#Rotatable Bonds: 11

Polar Surface Area: 98.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: 8.03

CX LogP: 5.85

CX LogD: 5.12

Aromatic Rings: 6

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: -1.32

References

1. Tang Q, Zhai X, Tu Y, Wang P, Wang L, Wu C, Wang W, Xie H, Gong P, Zheng P..  (2016)  Synthesis and antiproliferative activity of 6,7-disubstituted-4-phenoxyquinoline derivatives bearing the 2-oxo-4-chloro-1,2-dihydroquinoline-3-carboxamide moiety.,  26  (7): [PMID:26944614] [10.1016/j.bmcl.2016.02.037]

Source

Source(1):

• Scientific Literature