(2S,4R)-1-((2S)-2-(2-(4-(2-(3-(6-amino-5-(5-((5-fluoro-2,3-dihydrobenzofuran-4-yl)methylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)pyridin-2-yl)propanamido)ethoxy)phenoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5180485

PubChem CID: 168271399

Max Phase: Preclinical

Molecular Formula: C54H59FN12O8S

Molecular Weight: 1055.21

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COc2ccc(OCCNC(=O)CCc3ccc(-c4cnc(NCc5c(F)ccc6c5CCO6)n5cnnc45)c(N)n3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H59FN12O8S/c1-31-47(76-30-61-31)33-7-5-32(6-8-33)24-58-51(71)43-23-35(68)27-66(43)52(72)48(54(2,3)4)64-46(70)28-75-37-13-11-36(12-14-37)73-22-20-57-45(69)18-10-34-9-15-39(49(56)63-34)41-26-60-53(67-29-62-65-50(41)67)59-25-40-38-19-21-74-44(38)17-16-42(40)55/h5-9,11-17,26,29-30,35,43,48,68H,10,18-25,27-28H2,1-4H3,(H2,56,63)(H,57,69)(H,58,71)(H,59,60)(H,64,70)/t35-,43+,48-/m1/s1

Standard InChI Key:  IPOBDFFCDGTMLE-GNFFXYLRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5180485

   ---

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: 1055.21

Molecular Weight (Monoisotopic): 1054.4284

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL..  (2022)  Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs.,  231  [PMID:35093670] [10.1016/j.ejmech.2022.114144]

Source

Source(1):

• Scientific Literature