((2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl ((R)-3-hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl) succinate

ID: ALA4777408

PubChem CID: 162642970

Max Phase: Preclinical

Molecular Formula: C25H37N7O10S

Molecular Weight: 627.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(COC(=O)CCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS

Standard InChI:  InChI=1S/C25H37N7O10S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-43)10-41-16(35)4-3-15(34)40-9-13-18(36)19(37)24(42-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-38,43H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H2,26,29,30)/t13-,18-,19-,20-,24-/m0/s1

Standard InChI Key:  DFNKSCRPOZETMX-MTKRSLOGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4777408

   ---

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: 627.68

Molecular Weight (Monoisotopic): 627.2323

AlogP: -2.17

#Rotatable Bonds: 15

Polar Surface Area: 250.34

Molecular Species: NEUTRAL

HBA: 16

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.07

CX Basic pKa: 4.92

CX LogP: -2.69

CX LogD: -2.69

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 0.39

References

1. Bellany F,Tsuchiya Y,Tran TM,Chan AWE,Allan H,Gout I,Tabor AB.  (2020)  Design and synthesis of Coenzyme A analogues as Aurora kinase A inhibitors: An exploration of the roles of the pyrophosphate and pantetheine moieties.,  28  (22): [PMID:33007553] [10.1016/j.bmc.2020.115740]

Source

Source(1):

• Scientific Literature