N-(4-((3-chloro-4-fluorophenyl)amino)-7-(3-(4-(5-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)pentanoyl)piperazin-1-yl)propoxy)quinazolin-6-yl)acrylamide

ID: ALA4878992

PubChem CID: 155778054

Max Phase: Preclinical

Molecular Formula: C42H43ClFN9O7

Molecular Weight: 840.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C42H43ClFN9O7/c1-2-35(54)49-32-22-27-31(46-24-47-39(27)48-25-10-11-29(44)28(43)21-25)23-34(32)60-20-6-15-51-16-18-52(19-17-51)37(56)9-3-4-14-45-30-8-5-7-26-38(30)42(59)53(41(26)58)33-12-13-36(55)50-40(33)57/h2,5,7-8,10-11,21-24,33,45H,1,3-4,6,9,12-20H2,(H,49,54)(H,46,47,48)(H,50,55,57)

Standard InChI Key:  DZXXQMUFFJDNFM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878992

   ---

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: 840.31

Molecular Weight (Monoisotopic): 839.2958

AlogP: 4.89

#Rotatable Bonds: 16

Polar Surface Area: 195.27

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: 6.88

CX LogP: 4.01

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.07

Np Likeness Score: -1.23

References

1. Qu X, Liu H, Song X, Sun N, Zhong H, Qiu X, Yang X, Jiang B..  (2021)  Effective degradation of EGFR^L858R+T790M mutant proteins by CRBN-based PROTACs through both proteosome and autophagy/lysosome degradation systems.,  218  [PMID:33773286] [10.1016/j.ejmech.2021.113328]

Source

Source(1):

• Scientific Literature