4-((17-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)-3,6,9,12,15-pentaoxaheptadecyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5277191

Max Phase: Preclinical

Molecular Formula: C44H52F3N7O11

Molecular Weight: 911.93

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)nc2cc1OCCOCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C44H52F3N7O11/c1-26(28-21-29(44(45,46)47)23-30(48)22-28)50-40-32-24-36(59-3)37(25-34(32)51-27(2)52-40)65-20-19-64-18-17-63-16-15-62-14-13-61-12-11-60-10-9-49-33-6-4-5-31-39(33)43(58)54(42(31)57)35-7-8-38(55)53-41(35)56/h4-6,21-26,35,49H,7-20,48H2,1-3H3,(H,50,51,52)(H,53,55,56)/t26-,35?/m1/s1

Standard InChI Key: GSVAHIALFHXYSQ-NAVQMUAQSA-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: 911.93	Molecular Weight (Monoisotopic): 911.3677	AlogP: 4.70	#Rotatable Bonds: 25
Polar Surface Area: 224.02	Molecular Species: NEUTRAL	HBA: 16	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 6.81	CX LogP: 3.25	CX LogD: 3.22
Aromatic Rings: 4	Heavy Atoms: 65	QED Weighted: 0.04	Np Likeness Score: -0.81

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]

4-((17-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)-3,6,9,12,15-pentaoxaheptadecyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source