(2S,4R)-1-((S)-2-(5-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5277303

Max Phase: Preclinical

Molecular Formula: C47H57F3N8O6S

Molecular Weight: 919.08

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)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI: InChI=1S/C47H57F3N8O6S/c1-25(29-12-14-30(15-13-29)41-27(3)52-24-65-41)54-44(61)37-20-34(59)23-58(37)45(62)42(46(5,6)7)57-40(60)11-9-10-16-64-39-22-36-35(21-38(39)63-8)43(56-28(4)55-36)53-26(2)31-17-32(47(48,49)50)19-33(51)18-31/h12-15,17-19,21-22,24-26,34,37,42,59H,9-11,16,20,23,51H2,1-8H3,(H,54,61)(H,57,60)(H,53,55,56)/t25-,26+,34+,37-,42+/m0/s1

Standard InChI Key: STMRMLXWXLESTR-AKEMMCFTSA-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: 919.08	Molecular Weight (Monoisotopic): 918.4074	AlogP: 8.07	#Rotatable Bonds: 16
Polar Surface Area: 193.92	Molecular Species: NEUTRAL	HBA: 12	HBD: 5
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.31	CX Basic pKa: 6.83	CX LogP: 5.72	CX LogD: 5.68
Aromatic Rings: 5	Heavy Atoms: 65	QED Weighted: 0.05	Np Likeness Score: -0.73

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]

(2S,4R)-1-((S)-2-(5-((4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-6-methoxy-2-methylquinazolin-7-yl)oxy)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source