(3R,4S,5S,6R)-5-methoxy-4-((2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl)-1-oxaspiro[2.5]octan-6-yl (R)-4-((2-amino-9-(4-fluorobenzyl)-6-oxo-6,9-dihydro-1H-purin-8-ylthio)methyl)-2,5-dioxo-10,13,16-trioxa-3,6-diazanonadecan-19-ylcarbamate

ID: ALA5276813

Chembl Id: CHEMBL5276813

Max Phase: Preclinical

Molecular Formula: C44H63FN8O11S

Molecular Weight: 931.10

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H](OC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CSc2nc3c(=O)[nH]c(N)nc3n2Cc2ccc(F)cc2)NC(C)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

Standard InChI:  InChI=1S/C44H63FN8O11S/c1-27(2)8-13-33-43(4,64-33)36-35(58-5)32(14-15-44(36)26-62-44)63-42(57)48-17-7-19-60-21-23-61-22-20-59-18-6-16-47-38(55)31(49-28(3)54)25-65-41-50-34-37(51-40(46)52-39(34)56)53(41)24-29-9-11-30(45)12-10-29/h8-12,31-33,35-36H,6-7,13-26H2,1-5H3,(H,47,55)(H,48,57)(H,49,54)(H3,46,51,52,56)/t31-,32+,33+,35+,36+,43-,44-/m0/s1

Standard InChI Key:  HZYVWSXXYHBZTO-KDJNBPRZSA-N

Alternative Forms

1. Parent:

   

   ALA5276813

   ---

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: 931.10

Molecular Weight (Monoisotopic): 930.4321

AlogP: 3.23

#Rotatable Bonds: 26

Polar Surface Area: 248.10

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.14

CX Basic pKa: ┄

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.39

References

1. Pei J, Wang G, Feng L, Zhang J, Jiang T, Sun Q, Ouyang L..  (2021)  Targeting Lysosomal Degradation Pathways: New Strategies and Techniques for Drug Discovery.,  64  (7.0): [PMID:33764774] [10.1021/acs.jmedchem.0c01689]

Source

Source(1):

• Scientific Literature