2-(2,6-dioxopiperidin-3-yl)-4-((3-(4-hydroxy-4-(7-methoxy-2-methyl-4-(((R)-1-(3-(trifluoromethyl)phenyl)ethyl)amino)quinazolin-6-yl)piperidin-1-yl)-3-oxopropyl)amino)isoindoline-1,3-dione

ID: ALA5290837

Max Phase: Preclinical

Molecular Formula: C40H40F3N7O7

Molecular Weight: 787.80

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1C1(O)CCN(C(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI: InChI=1S/C40H40F3N7O7/c1-21(23-6-4-7-24(18-23)40(41,42)43)45-35-26-19-27(31(57-3)20-29(26)46-22(2)47-35)39(56)13-16-49(17-14-39)33(52)12-15-44-28-9-5-8-25-34(28)38(55)50(37(25)54)30-10-11-32(51)48-36(30)53/h4-9,18-21,30,44,56H,10-17H2,1-3H3,(H,45,46,47)(H,48,51,53)/t21-,30?/m1/s1

Standard InChI Key: VUWQYEKEYDCVDF-BPADPFCFSA-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: 787.80	Molecular Weight (Monoisotopic): 787.2941	AlogP: 4.85	#Rotatable Bonds: 10
Polar Surface Area: 183.16	Molecular Species: NEUTRAL	HBA: 11	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 6.67	CX LogP: 3.30	CX LogD: 3.27
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.16	Np Likeness Score: -0.86

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]

2-(2,6-dioxopiperidin-3-yl)-4-((3-(4-hydroxy-4-(7-methoxy-2-methyl-4-(((R)-1-(3-(trifluoromethyl)phenyl)ethyl)amino)quinazolin-6-yl)piperidin-1-yl)-3-oxopropyl)amino)isoindoline-1,3-dione

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source