ID: ALA3764217

Max Phase: Preclinical

Molecular Formula: C19H25NO4

Molecular Weight: 331.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C

Standard InChI:  InChI=1S/C19H25NO4/c1-12(2)16-11-24-19(23)20(16)18(22)14(4)17(21)13(3)10-15-8-6-5-7-9-15/h5-9,12,14,16-17,21H,3,10-11H2,1-2,4H3/t14-,16+,17+/m0/s1

Standard InChI Key:  HWOIMKFOLFJYFQ-USXIJHARSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.41

Molecular Weight (Monoisotopic): 331.1784

AlogP: 2.79

#Rotatable Bonds: 6

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 0.51

References

1. Singh S, Gajulapati V, Gajulapati K, Goo JI, Park YH, Jung HY, Lee SY, Choi JH, Kim YK, Lee K, Heo TH, Choi Y..  (2016)  Structure-activity relationship study of a series of novel oxazolidinone derivatives as IL-6 signaling blockers.,  26  (4): [PMID:26810262] [10.1016/j.bmcl.2016.01.016]

Source

Source(1):

• Scientific Literature