5-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)pentanamide

ID: ALA5280492

Max Phase: Preclinical

Molecular Formula: C43H49F3N8O9

Molecular Weight: 878.91

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1OCCCCC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C43H49F3N8O9/c1-24(26-19-27(43(44,45)46)21-28(47)20-26)50-39-30-22-34(60-3)35(23-32(30)51-25(2)52-39)63-14-5-4-9-36(55)49-13-16-62-18-17-61-15-12-48-31-8-6-7-29-38(31)42(59)54(41(29)58)33-10-11-37(56)53-40(33)57/h6-8,19-24,33,48H,4-5,9-18,47H2,1-3H3,(H,49,55)(H,50,51,52)(H,53,56,57)/t24-,33?/m1/s1

Standard InChI Key: LQLWGYDVDURXPS-HVQYUPJGSA-N

Molfile:

 
     RDKit          2D

 63 68  0  0  0  0  0  0  0  0999 V2000
   -1.3200   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1850   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7550    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4699    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1850    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1850    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8999    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249    2.4749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   -0.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774   -2.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999    1.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 10 15  2  0
 15 14  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 20 25  2  0
 25 24  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 11 31  1  0
  8 32  1  0
 32 31  2  0
 32 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 49 48  2  0
 45 50  2  0
 50 49  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 53  1  0
 54 55  2  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 56 62  1  0
 62 61  1  0
 62 63  2  0
M  END

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

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: 878.91	Molecular Weight (Monoisotopic): 878.3575	AlogP: 4.93	#Rotatable Bonds: 21
Polar Surface Area: 225.43	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 6.83	CX LogP: 3.46	CX LogD: 3.42
Aromatic Rings: 4	Heavy Atoms: 63	QED Weighted: 0.04	Np Likeness Score: -0.92

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]

5-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)pentanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source