5'-Deoxy-5{[(11-Phenoxyundecyloxy)sulfonyl]amino}adenosine

ID: ALA4794513

Chembl Id: CHEMBL4794513

PubChem CID: 162673184

Max Phase: Preclinical

Molecular Formula: C27H40N6O7S

Molecular Weight: 592.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)OCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H40N6O7S/c28-25-22-26(30-18-29-25)33(19-31-22)27-24(35)23(34)21(40-27)17-32-41(36,37)39-16-12-7-5-3-1-2-4-6-11-15-38-20-13-9-8-10-14-20/h8-10,13-14,18-19,21,23-24,27,32,34-35H,1-7,11-12,15-17H2,(H2,28,29,30)/t21-,23-,24-,27-/m1/s1

Standard InChI Key:  NRIWJDFGJAEJRF-VBHAUSMQSA-N

Alternative Forms

1. Parent:

   

   ALA4794513

   ---

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: 592.72

Molecular Weight (Monoisotopic): 592.2679

AlogP: 2.47

#Rotatable Bonds: 18

Polar Surface Area: 183.94

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.70

CX Basic pKa: 4.92

CX LogP: 2.95

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: 0.21

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