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

ID: ALA4791695

Chembl Id: CHEMBL4791695

PubChem CID: 162670828

Max Phase: Preclinical

Molecular Formula: C27H39N7O7S

Molecular Weight: 605.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCNc2ccccc2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H39N7O7S/c28-25-22-26(31-17-30-25)34(18-32-22)27-24(37)23(36)20(41-27)16-40-42(38,39)33-21(35)14-10-5-3-1-2-4-6-11-15-29-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,29,36-37H,1-6,10-11,14-16H2,(H,33,35)(H2,28,30,31)/t20-,23-,24-,27-/m1/s1

Standard InChI Key:  WJBZSIDEJTZCLE-ZCIWVVNKSA-N

Alternative Forms

1. Parent:

   

   ALA4791695

   ---

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: 605.72

Molecular Weight (Monoisotopic): 605.2632

AlogP: 2.03

#Rotatable Bonds: 17

Polar Surface Area: 203.81

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.04

CX Basic pKa: 5.17

CX LogP: 1.39

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

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