(2S,4R)-1-((S)-2-(5-(2-(2,3-difluoro-6-(2-morpholinothiazol-4-yl)phenoxy)-N-methylacetamido)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4777957

PubChem CID: 162644411

Max Phase: Preclinical

Molecular Formula: C44H55F2N7O7S2

Molecular Weight: 896.10

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)CCCCN(C)C(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C44H55F2N7O7S2/c1-26(28-10-12-29(13-11-28)39-27(2)47-25-62-39)48-41(57)34-21-30(54)22-53(34)42(58)40(44(3,4)5)50-35(55)9-7-8-16-51(6)36(56)23-60-38-31(14-15-32(45)37(38)46)33-24-61-43(49-33)52-17-19-59-20-18-52/h10-15,24-26,30,34,40,54H,7-9,16-23H2,1-6H3,(H,48,57)(H,50,55)/t26-,30+,34-,40+/m0/s1

Standard InChI Key:  SWJWVDZOWWWPBH-WNCPREHOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777957

   ---

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: 896.10

Molecular Weight (Monoisotopic): 895.3572

AlogP: 5.73

#Rotatable Bonds: 16

Polar Surface Area: 166.53

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.46

CX Basic pKa: 2.74

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: -1.21

References

1. Goracci L,Desantis J,Valeri A,Castellani B,Eleuteri M,Cruciani G.  (2020)  Understanding the Metabolism of Proteolysis Targeting Chimeras (PROTACs): The Next Step toward Pharmaceutical Applications.,  63  (20.0): [PMID:33026811] [10.1021/acs.jmedchem.0c00793]

Source

Source(1):

• Scientific Literature