5'-O-{N-[11-(3-Trifluoromethylphenoxy)undecanoyl]sulfamoyl}adenosine

ID: ALA4785012

Chembl Id: CHEMBL4785012

PubChem CID: 162666268

Max Phase: Preclinical

Molecular Formula: C28H37F3N6O8S

Molecular Weight: 674.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H37F3N6O8S/c29-28(30,31)18-10-9-11-19(14-18)43-13-8-6-4-2-1-3-5-7-12-21(38)36-46(41,42)44-15-20-23(39)24(40)27(45-20)37-17-35-22-25(32)33-16-34-26(22)37/h9-11,14,16-17,20,23-24,27,39-40H,1-8,12-13,15H2,(H,36,38)(H2,32,33,34)/t20-,23-,24-,27-/m1/s1

Standard InChI Key:  WVULGWJUTRHNDF-ZCIWVVNKSA-N

Alternative Forms

1. Parent:

   

   ALA4785012

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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: 674.70

Molecular Weight (Monoisotopic): 674.2346

AlogP: 3.01

#Rotatable Bonds: 17

Polar Surface Area: 201.01

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.05

CX Basic pKa: 4.93

CX LogP: 2.23

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.02

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