ID: ALA4580219

Max Phase: Preclinical

Molecular Formula: C18H19NO5S

Molecular Weight: 361.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C18H19NO5S/c1-24-18(23)16(11-25-10-12-5-3-2-4-6-12)19-17(22)13-7-14(20)9-15(21)8-13/h2-9,16,20-21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1

Standard InChI Key:  ZVLZYCGCNQAYOK-INIZCTEOSA-N

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

Properties

Molecular Weight: 361.42

Molecular Weight (Monoisotopic): 361.0984

AlogP: 2.30

#Rotatable Bonds: 7

Polar Surface Area: 95.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 2.69

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.28

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