(2S,4R)-1-((S)-2-(8-(4-(4-(((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethyl)amino)-7-methoxy-2-methylquinazolin-6-yl)piperidin-1-yl)-8-oxooctanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA5289218

Chembl Id: CHEMBL5289218

Max Phase: Preclinical

Molecular Formula: C55H70F3N9O6S

Molecular Weight: 1042.28

Names and Identifiers

Canonical SMILES:  COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1

Standard InChI:  InChI=1S/C55H70F3N9O6S/c1-31(35-15-17-37(18-16-35)49-33(3)60-30-74-49)62-52(71)45-26-41(68)29-67(45)53(72)50(54(5,6)7)65-47(69)13-11-9-10-12-14-48(70)66-21-19-36(20-22-66)42-27-43-44(28-46(42)73-8)63-34(4)64-51(43)61-32(2)38-23-39(55(56,57)58)25-40(59)24-38/h15-18,23-25,27-28,30-32,36,41,45,50,68H,9-14,19-22,26,29,59H2,1-8H3,(H,62,71)(H,65,69)(H,61,63,64)/t31-,32+,41+,45-,50+/m0/s1

Standard InChI Key:  XMKOXMMRLSTHCA-DGCMDUOTSA-N

Alternative Forms

1. Parent:

   

   ALA5289218

   ---

Molecule Features

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: 1042.28

Molecular Weight (Monoisotopic): 1041.5122

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References

1. Zhou Z, Zhou G, Zhou C, Fan Z, Cui R, Li Y, Li R, Gu Y, Li H, Ge Z, Cai X, Jiang B, Wang D, Zheng M, Xu T, Zhang S..  (2023)  Discovery of a Potent, Cooperative, and Selective SOS1 PROTAC ZZ151 with In Vivo Antitumor Efficacy in KRAS-Mutant Cancers.,  66  (6): [PMID:36897932] [10.1021/acs.jmedchem.3c00075]

Source

Source(1):

• Scientific Literature