Coenzyme A

ID: ALA4756598

PubChem CID: 162655695

Max Phase: Preclinical

Molecular Formula: C21H36N7O16P3S

Molecular Weight: 767.54

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m0/s1

Standard InChI Key:  RGJOEKWQDUBAIZ-FRSQKNERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756598

   ---

Molecule Features

Natural Product: Yes

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: 767.54

Molecular Weight (Monoisotopic): 767.1152

AlogP: -1.67

#Rotatable Bonds: 18

Polar Surface Area: 346.56

Molecular Species: ACID

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.82

CX Basic pKa: 4.84

CX LogP: -5.91

CX LogD: -11.98

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.06

Np Likeness Score: 0.61

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