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

ID: ALA5287359

Max Phase: Preclinical

Molecular Formula: C43H48F3N7O9

Molecular Weight: 863.89

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OCCCCC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C43H48F3N7O9/c1-25(27-8-6-9-28(22-27)43(44,45)46)49-39-30-23-34(59-3)35(24-32(30)50-26(2)51-39)62-17-5-4-12-36(54)48-16-19-61-21-20-60-18-15-47-31-11-7-10-29-38(31)42(58)53(41(29)57)33-13-14-37(55)52-40(33)56/h6-11,22-25,33,47H,4-5,12-21H2,1-3H3,(H,48,54)(H,49,50,51)(H,52,55,56)/t25-,33?/m1/s1

Standard InChI Key: IRPWEIBMKKCTKE-NHYGQJMQSA-N

Molfile:

 
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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: 863.89	Molecular Weight (Monoisotopic): 863.3466	AlogP: 5.35	#Rotatable Bonds: 21
Polar Surface Area: 199.41	Molecular Species: NEUTRAL	HBA: 13	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 6.83	CX LogP: 4.25	CX LogD: 4.21
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.06	Np Likeness Score: -0.98

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]

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source