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

ID: ALA5280898

Max Phase: Preclinical

Molecular Formula: C32H29N5O6

Molecular Weight: 579.61

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3ccccc3)nc(C)nc2cc1OCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C32H29N5O6/c1-17(19-8-5-4-6-9-19)33-29-22-14-25(42-3)26(15-23(22)34-18(2)35-29)43-16-20-10-7-11-21-28(20)32(41)37(31(21)40)24-12-13-27(38)36-30(24)39/h4-11,14-15,17,24H,12-13,16H2,1-3H3,(H,33,34,35)(H,36,38,39)/t17-,24?/m1/s1

Standard InChI Key:  MYLFIYWNHTXSIK-BPNWFJGMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280898

   ---

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: 579.61

Molecular Weight (Monoisotopic): 579.2118

AlogP: 4.10

#Rotatable Bonds: 8

Polar Surface Area: 139.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.37

CX LogP: 3.48

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.71

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