3-Methyl-N-{[2-(2-{2-[(4-{1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl}pyrido[3,2-d]pyrimidin-7-yl)oxy]acetamido}ethoxy)ethoxy]acetyl}-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide

ID: ALA4779321

PubChem CID: 162662813

Max Phase: Preclinical

Molecular Formula: C50H58F3N9O10S

Molecular Weight: 1034.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H58F3N9O10S/c1-30-44(73-29-59-30)33-7-5-31(6-8-33)23-56-46(66)39-21-35(63)25-62(39)48(68)45(49(2,3)4)60-41(65)26-70-20-19-69-18-15-54-40(64)27-71-37-22-38-43(55-24-37)42(58-28-57-38)32-13-16-61(17-14-32)47(67)34-9-11-36(12-10-34)72-50(51,52)53/h5-12,22,24,28-29,32,35,39,45,63H,13-21,23,25-27H2,1-4H3,(H,54,64)(H,56,66)(H,60,65)/t35-,39+,45-/m1/s1

Standard InChI Key:  GHTMDZMLIMLRHJ-TZEXNLEWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779321

   ---

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: 1034.13

Molecular Weight (Monoisotopic): 1033.3979

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. Atilaw Y,Poongavanam V,Svensson Nilsson C,Nguyen D,Giese A,Meibom D,Erdelyi M,Kihlberg J.  (2021)  Solution Conformations Shed Light on PROTAC Cell Permeability.,  12  (1.0): [PMID:33488971] [10.1021/acsmedchemlett.0c00556]

Source

Source(1):

• Scientific Literature