5'-O-{N-[11-(4-methoxyphenoxy)undecanoyl]sulfamoyl}adenosine

ID: ALA4792395

Chembl Id: CHEMBL4792395

PubChem CID: 162671572

Max Phase: Preclinical

Molecular Formula: C28H40N6O9S

Molecular Weight: 636.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1

Standard InChI:  InChI=1S/C28H40N6O9S/c1-40-19-11-13-20(14-12-19)41-15-9-7-5-3-2-4-6-8-10-22(35)33-44(38,39)42-16-21-24(36)25(37)28(43-21)34-18-32-23-26(29)30-17-31-27(23)34/h11-14,17-18,21,24-25,28,36-37H,2-10,15-16H2,1H3,(H,33,35)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1

Standard InChI Key:  XIECWMOPTHOIKC-VGSCBBJJSA-N

Alternative Forms

1. Parent:

   

   ALA4792395

   ---

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: 636.73

Molecular Weight (Monoisotopic): 636.2577

AlogP: 2.00

#Rotatable Bonds: 18

Polar Surface Area: 210.24

Molecular Species: ACID

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.05

CX Basic pKa: 4.93

CX LogP: 1.20

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 0.29

References

1. Baran M,Grimes KD,Sibbald PA,Fu P,Boshoff HIM,Wilson DJ,Aldrich CC.  (2020)  Development of small-molecule inhibitors of fatty acyl-AMP and fatty acyl-CoA ligases in Mycobacterium tuberculosis.,  201  [PMID:32574901] [10.1016/j.ejmech.2020.112408]

Source

Source(1):

• Scientific Literature