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

ID: ALA4783588

Chembl Id: CHEMBL4783588

PubChem CID: 162665542

Max Phase: Preclinical

Molecular Formula: C27H38N6O7S2

Molecular Weight: 622.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCSc2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H38N6O7S2/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(40-27)16-39-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-41-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1

Standard InChI Key:  LBWAYZOXJLZUNO-ZCIWVVNKSA-N

Alternative Forms

1. Parent:

   

   ALA4783588

   ---

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: 622.77

Molecular Weight (Monoisotopic): 622.2243

AlogP: 2.71

#Rotatable Bonds: 17

Polar Surface Area: 191.78

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.05

CX Basic pKa: 4.93

CX LogP: 2.04

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: 0.13

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