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5'-O-{N-[11-(-(Naphthalen-2-yloxy)undecanoyl]sulfamoyl}adenosine

ID: ALA4788041

Chembl Id: CHEMBL4788041

PubChem CID: 162668725

Max Phase: Preclinical

Molecular Formula: C31H40N6O8S

Molecular Weight: 656.76

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc3ccccc3c2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C31H40N6O8S/c32-29-26-30(34-19-33-29)37(20-35-26)31-28(40)27(39)24(45-31)18-44-46(41,42)36-25(38)13-7-5-3-1-2-4-6-10-16-43-23-15-14-21-11-8-9-12-22(21)17-23/h8-9,11-12,14-15,17,19-20,24,27-28,31,39-40H,1-7,10,13,16,18H2,(H,36,38)(H2,32,33,34)/t24-,27-,28-,31-/m1/s1

Standard InChI Key:  BQWKJZHXZDIJPZ-GUYMFIDCSA-N

Alternative Forms

  1. Parent:

    ALA4788041

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Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
fadD19 PROBABLE FATTY-ACID-CoA LIGASE FADD19 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
fadD28 Acyl-CoA synthase (418 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 656.76Molecular Weight (Monoisotopic): 656.2628AlogP: 3.15#Rotatable Bonds: 17
Polar Surface Area: 201.01Molecular Species: ACIDHBA: 13HBD: 4
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.05CX Basic pKa: 4.93CX LogP: 2.34CX LogD: 2.58
Aromatic Rings: 4Heavy Atoms: 46QED Weighted: 0.12Np Likeness Score: 0.24

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