N1-(((R)-4-(4-chlorophenyl)-1-methyl-3-((4-(4-(4-((R)-4-morpholino-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonylcarbamoyl)phenyl)piperazin-1-yl)methyl)cyclohex-3-enyl)methyl)-N10-((S)-1-((2S,4R)-4-hydroxy-2-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)decanediamide

ID: ALA5077514

Chembl Id: CHEMBL5077514

PubChem CID: 154678946

Max Phase: Preclinical

Molecular Formula: C80H102ClF3N10O11S4

Molecular Weight: 1600.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C80H102ClF3N10O11S4/c1-54(56-20-22-58(23-21-56)73-55(2)86-53-107-73)87-76(99)69-46-64(95)50-94(69)77(100)74(78(3,4)5)89-72(97)19-15-10-8-7-9-14-18-71(96)85-52-79(6)36-34-67(57-24-28-61(81)29-25-57)60(48-79)49-92-38-40-93(41-39-92)63-30-26-59(27-31-63)75(98)90-109(103,104)66-32-33-68(70(47-66)108(101,102)80(82,83)84)88-62(35-37-91-42-44-105-45-43-91)51-106-65-16-12-11-13-17-65/h11-13,16-17,20-33,47,53-54,62,64,69,74,88,95H,7-10,14-15,18-19,34-46,48-52H2,1-6H3,(H,85,96)(H,87,99)(H,89,97)(H,90,98)/t54-,62+,64+,69-,74+,79+/m0/s1

Standard InChI Key:  CWIUDSZQDVZITQ-QFNMACOTSA-N

Alternative Forms

1. Parent:

   

   ALA5077514

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1600.47

Molecular Weight (Monoisotopic): 1598.6253

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References

1. Pal P, Thummuri D, Lv D, Liu X, Zhang P, Hu W, Poddar SK, Hua N, Khan S, Yuan Y, Zhang X, Zhou D, Zheng G..  (2021)  Discovery of a Novel BCL-X_L PROTAC Degrader with Enhanced BCL-2 Inhibition.,  64  (19.0): [PMID:34533954] [10.1021/acs.jmedchem.1c00517]

Source

Source(1):

• Scientific Literature