4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl (2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)carbamate

ID: ALA5275656

Max Phase: Preclinical

Molecular Formula: C33H30F3N7O6

Molecular Weight: 677.64

Names and Identifiers

Canonical SMILES:  COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C33H30F3N7O6/c1-15(17-9-18(33(34,35)36)11-19(37)10-17)38-29-21-12-26(48-3)27(13-24(21)39-16(2)40-29)49-32(47)41-23-6-4-5-20-22(23)14-43(31(20)46)25-7-8-28(44)42-30(25)45/h4-6,9-13,15,25H,7-8,14,37H2,1-3H3,(H,41,47)(H,38,39,40)(H,42,44,45)/t15-,25?/m1/s1

Standard InChI Key:  MQIPNVKKSWBKOW-FXBVVIMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275656

   ---

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: 677.64

Molecular Weight (Monoisotopic): 677.2210

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 177.87

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 6.55

CX LogP: 3.86

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -0.73

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