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-phenylethyl)amino)quinazolin-7-yl)oxy)pentanamide

ID: ALA5288056

Max Phase: Preclinical

Molecular Formula: C42H49N7O9

Molecular Weight: 795.89

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(N[C@H](C)c3ccccc3)nc(C)nc2cc1OCCCCC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C42H49N7O9/c1-26(28-10-5-4-6-11-28)45-39-30-24-34(55-3)35(25-32(30)46-27(2)47-39)58-19-8-7-14-36(50)44-18-21-57-23-22-56-20-17-43-31-13-9-12-29-38(31)42(54)49(41(29)53)33-15-16-37(51)48-40(33)52/h4-6,9-13,24-26,33,43H,7-8,14-23H2,1-3H3,(H,44,50)(H,45,46,47)(H,48,51,52)/t26-,33?/m1/s1

Standard InChI Key: HLNMZDWPJJBBOI-UOQVMRJOSA-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: 795.89	Molecular Weight (Monoisotopic): 795.3592	AlogP: 4.33	#Rotatable Bonds: 21
Polar Surface Area: 199.41	Molecular Species: NEUTRAL	HBA: 13	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 6.83	CX LogP: 3.37	CX LogD: 3.33
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.07	Np Likeness Score: -0.85

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-phenylethyl)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