4-(((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)methyl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5283918

Max Phase: Preclinical

Molecular Formula: C33H29F3N6O6

Molecular Weight: 662.62

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C33H29F3N6O6/c1-15(18-9-19(33(34,35)36)11-20(37)10-18)38-29-22-12-25(47-3)26(13-23(22)39-16(2)40-29)48-14-17-5-4-6-21-28(17)32(46)42(31(21)45)24-7-8-27(43)41-30(24)44/h4-6,9-13,15,24H,7-8,14,37H2,1-3H3,(H,38,39,40)(H,41,43,44)/t15-,24?/m1/s1

Standard InChI Key:  ZKVPPOIHNRJSHZ-GZAIGYLVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283918

   ---

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: 662.62

Molecular Weight (Monoisotopic): 662.2101

AlogP: 4.70

#Rotatable Bonds: 8

Polar Surface Area: 165.84

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 6.80

CX LogP: 3.57

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.82

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