(R)-S,S'-(2-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl)carbamoyl)propane-1,3-diyl)diethanethioate

ID: ALA4513286

PubChem CID: 135251929

Max Phase: Preclinical

Molecular Formula: C34H32ClFN4O7S2

Molecular Weight: 727.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)SCC(CSC(C)=O)C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC[C@H](O)CO

Standard InChI:  InChI=1S/C34H32ClFN4O7S2/c1-19(42)48-17-23(18-49-20(2)43)34(45)40-30-10-27-29(11-32(30)47-16-26(44)14-41)38-13-22(12-37)33(27)39-25-6-7-31(28(35)9-25)46-15-21-4-3-5-24(36)8-21/h3-11,13,23,26,41,44H,14-18H2,1-2H3,(H,38,39)(H,40,45)/t26-/m1/s1

Standard InChI Key:  LHJVOUDPKROHFZ-AREMUKBSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513286

   ---

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: 727.24

Molecular Weight (Monoisotopic): 726.1385

AlogP: 6.07

#Rotatable Bonds: 15

Polar Surface Area: 170.87

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 4.11

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -1.06

References

1. Mansour TS, Potluri V, Pallepati RR, Basetti V, Keesara M, Moghudula AG, Maiti P..  (2019)  Lead generation of 1,2-dithiolanes as exon 19 and exon 21 mutant EGFR tyrosine kinase inhibitors.,  29  (12): [PMID:31023512] [10.1016/j.bmcl.2019.04.029]

Source

Source(1):

• Scientific Literature