2-(2,6-dioxopiperidin-3-yl)-4-((2-((6-methoxy-4-(((R)-1-(3-(trifluoromethyl)phenyl)ethyl)amino)quinazolin-7-yl)oxy)ethyl)amino)isoindoline-1,3-dione

ID: ALA5283419

Max Phase: Preclinical

Molecular Formula: C33H29F3N6O6

Molecular Weight: 662.63

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)ncnc2cc1OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C33H29F3N6O6/c1-17(18-5-3-6-19(13-18)33(34,35)36)40-29-21-14-25(47-2)26(15-23(21)38-16-39-29)48-12-11-37-22-8-4-7-20-28(22)32(46)42(31(20)45)24-9-10-27(43)41-30(24)44/h3-8,13-17,24,37H,9-12H2,1-2H3,(H,38,39,40)(H,41,43,44)/t17-,24?/m1/s1

Standard InChI Key:  SYLBANHMIMFDAU-BPNWFJGMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283419

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 662.63

Molecular Weight (Monoisotopic): 662.2101

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 151.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 5.84

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.94

References

1. Bian Y, Alem D, Beato F, Hogenson TL, Yang X, Jiang K, Cai J, Ma WW, Fernandez-Zapico M, Tan AC, Lawrence NJ, Fleming JB, Yuan Y, Xie H..  (2022)  Development of SOS1 Inhibitor-Based Degraders to Target KRAS-Mutant Colorectal Cancer.,  65  (24.0): [PMID:36459180] [10.1021/acs.jmedchem.2c01300]

Source

Source(1):

• Scientific Literature