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

ID: ALA5276046

Max Phase: Preclinical

Molecular Formula: C33H32N6O6

Molecular Weight: 608.66

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3ccccc3)nc(C)nc2cc1OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C33H32N6O6/c1-18(20-8-5-4-6-9-20)35-30-22-16-26(44-3)27(17-24(22)36-19(2)37-30)45-15-14-34-23-11-7-10-21-29(23)33(43)39(32(21)42)25-12-13-28(40)38-31(25)41/h4-11,16-18,25,34H,12-15H2,1-3H3,(H,35,36,37)(H,38,40,41)/t18-,25?/m1/s1

Standard InChI Key:  WKEYWHUDZKXSIQ-YDONVPIESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276046

   ---

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: 608.66

Molecular Weight (Monoisotopic): 608.2383

AlogP: 4.01

#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: 6.82

CX LogP: 3.75

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -0.84

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