(E)-2,4-difluoro-N-(2-methoxy-5-(4-(4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl)quinolin-6-yl)pyridin-3-yl)benzenesulfonamide

ID: ALA4739883

Chembl Id: CHEMBL4739883

PubChem CID: 162644684

Max Phase: Preclinical

Molecular Formula: C30H29F2N5O4S

Molecular Weight: 593.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C30H29F2N5O4S/c1-19(14-29(38)37-12-10-36(2)11-13-37)23-8-9-33-26-6-4-20(15-24(23)26)21-16-27(30(41-3)34-18-21)35-42(39,40)28-7-5-22(31)17-25(28)32/h4-9,14-18,35H,10-13H2,1-3H3/b19-14+

Standard InChI Key:  RZMAPGTVSWFYCK-XMHGGMMESA-N

Alternative Forms

1. Parent:

   

   ALA4739883

   ---

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: 593.66

Molecular Weight (Monoisotopic): 593.1908

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.48

CX Basic pKa: 7.24

CX LogP: 2.95

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.50

References

1. He R,Xu B,Ping L,Lv X.  (2021)  Structural optimization towards promising β-methyl-4-acrylamido quinoline derivatives as PI3K/mTOR dual inhibitors for anti-cancer therapy: The in vitro and in vivo biological evaluation.,  214  [PMID:33561608] [10.1016/j.ejmech.2021.113249]

Source

Source(1):

• Scientific Literature