N-(2-chloro-6-methylphenyl)-2-((6-(4-(1-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-3,6,9,12,15-pentaoxaoctadecan-18-oyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

ID: ALA4874033

PubChem CID: 139474469

Max Phase: Preclinical

Molecular Formula: C46H55ClN10O11S

Molecular Weight: 991.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C46H55ClN10O11S/c1-29-5-3-7-32(47)41(29)54-43(61)35-28-49-46(69-35)52-36-27-37(51-30(2)50-36)55-13-15-56(16-14-55)39(59)11-17-64-19-21-66-23-25-68-26-24-67-22-20-65-18-12-48-33-8-4-6-31-40(33)45(63)57(44(31)62)34-9-10-38(58)53-42(34)60/h3-8,27-28,34,48H,9-26H2,1-2H3,(H,54,61)(H,53,58,60)(H,49,50,51,52)

Standard InChI Key:  SILFGWIHHRCURU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874033

   ---

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: 991.52

Molecular Weight (Monoisotopic): 990.3461

AlogP: 3.83

#Rotatable Bonds: 25

Polar Surface Area: 245.08

Molecular Species: BASE

HBA: 18

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.49

CX Basic pKa: 10.16

CX LogP: 3.39

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -1.42

References

1. Liu H, Ding X, Liu L, Mi Q, Zhao Q, Shao Y, Ren C, Chen J, Kong Y, Qiu X, Elvassore N, Yang X, Yin Q, Jiang B..  (2021)  Discovery of novel BCR-ABL PROTACs based on the cereblon E3 ligase design, synthesis, and biological evaluation.,  223  [PMID:34217059] [10.1016/j.ejmech.2021.113645]

Source

Source(1):

• Scientific Literature