(S)-2-methylquinolin-8-yl 3-(2-amino-4-methylpentanamido)propane-1-sulfonate

ID: ALA3747198

PubChem CID: 127042868

Max Phase: Preclinical

Molecular Formula: C19H27N3O4S

Molecular Weight: 393.51

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ccc2cccc(OS(=O)(=O)CCCNC(=O)[C@@H](N)CC(C)C)c2n1

Standard InChI:  InChI=1S/C19H27N3O4S/c1-13(2)12-16(20)19(23)21-10-5-11-27(24,25)26-17-7-4-6-15-9-8-14(3)22-18(15)17/h4,6-9,13,16H,5,10-12,20H2,1-3H3,(H,21,23)/t16-/m0/s1

Standard InChI Key:  VONZJVPQGYIGDK-INIZCTEOSA-N

Molfile:  

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   -3.6238   -4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003   -9.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA3747198

    ---

Associated Targets(Human)

Serum (1292 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 393.51Molecular Weight (Monoisotopic): 393.1722AlogP: 2.13#Rotatable Bonds: 9
Polar Surface Area: 111.38Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.43CX LogP: 1.50CX LogD: 0.43
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: -0.76

References

1. Hanaya K, Yoshioka S, Ariyasu S, Aoki S, Shoji M, Sugai T..  (2016)  Development of a novel sulfonate ester-based prodrug strategy.,  26  (2): [PMID:26642767] [10.1016/j.bmcl.2015.11.074]

Source