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

ID: ALA5272754

Max Phase: Preclinical

Molecular Formula: C32H30N6O6

Molecular Weight: 594.63

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3ccccc3)ncnc2cc1OCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C32H30N6O6/c1-18(19-7-4-3-5-8-19)36-29-21-15-25(43-2)26(16-23(21)34-17-35-29)44-14-13-33-22-10-6-9-20-28(22)32(42)38(31(20)41)24-11-12-27(39)37-30(24)40/h3-10,15-18,24,33H,11-14H2,1-2H3,(H,34,35,36)(H,37,39,40)/t18-,24?/m1/s1

Standard InChI Key:  HWDCUEJLLWWYNV-QFADGXAASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5272754

   ---

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: 594.63

Molecular Weight (Monoisotopic): 594.2227

AlogP: 3.70

#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: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.76

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