Methyl S-(pent-4-en-1-yl)-N-(3,4,5-trimethoxybenzoyl)-L-cysteinate

ID: ALA4520213

Chembl Id: CHEMBL4520213

PubChem CID: 155542271

Max Phase: Preclinical

Molecular Formula: C19H27NO6S

Molecular Weight: 397.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCCCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC

Standard InChI:  InChI=1S/C19H27NO6S/c1-6-7-8-9-27-12-14(19(22)26-5)20-18(21)13-10-15(23-2)17(25-4)16(11-13)24-3/h6,10-11,14H,1,7-9,12H2,2-5H3,(H,20,21)/t14-/m0/s1

Standard InChI Key:  DNJOCWLCVQTVNZ-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4520213

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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: 397.49

Molecular Weight (Monoisotopic): 397.1559

AlogP: 2.68

#Rotatable Bonds: 12

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -0.06

References

1. Bi J, Wang W, Du J, Chen K, Cheng K..  (2019)  Structure-activity relationship study and biological evaluation of SAC-Garlic acid conjugates as novel anti-inflammatory agents.,  179  [PMID:31255924] [10.1016/j.ejmech.2019.06.059]

Source

Source(1):

• Scientific Literature