((2S,3R,4S,5S)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl ((R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(propylamino)propyl)amino)butyl) glutarate

ID: ALA4742648

PubChem CID: 162646921

Max Phase: Preclinical

Molecular Formula: C27H41N7O10

Molecular Weight: 623.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCCC(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H41N7O10/c1-4-9-29-16(35)8-10-30-25(41)22(40)27(2,3)12-43-18(37)7-5-6-17(36)42-11-15-20(38)21(39)26(44-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,38-40H,4-12H2,1-3H3,(H,29,35)(H,30,41)(H2,28,31,32)/t15-,20-,21-,22-,26-/m0/s1

Standard InChI Key:  XAICVKDJPIUPOP-UUPPINRVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742648

   ---

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: 623.66

Molecular Weight (Monoisotopic): 623.2915

AlogP: -1.30

#Rotatable Bonds: 16

Polar Surface Area: 250.34

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.26

CX Basic pKa: 4.92

CX LogP: -1.78

CX LogD: -1.78

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 0.32

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