ID: ALA3763626

Max Phase: Preclinical

Molecular Formula: C19H33NO4

Molecular Weight: 339.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H33NO4/c1-6-7-8-9-10-11-14(4)17(21)15(5)18(22)20-16(13(2)3)12-24-19(20)23/h13,15-17,21H,4,6-12H2,1-3,5H3/t15-,16+,17+/m0/s1

Standard InChI Key:  WCSRGNRQSIWLEN-GVDBMIGSSA-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: 339.48

Molecular Weight (Monoisotopic): 339.2410

AlogP: 3.90

#Rotatable Bonds: 10

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: 4.60

CX LogD: 4.60

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: 0.91

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