ID: ALA3764020

Max Phase: Preclinical

Molecular Formula: C21H29NO4

Molecular Weight: 359.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H29NO4/c1-4-5-7-10-15(2)19(23)16(3)20(24)22-18(14-26-21(22)25)13-17-11-8-6-9-12-17/h6,8-9,11-12,16,18-19,23H,2,4-5,7,10,13-14H2,1,3H3/t16-,18+,19-/m1/s1

Standard InChI Key:  JSIYFMCFASVUJH-NZSAHSFTSA-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: 359.47

Molecular Weight (Monoisotopic): 359.2097

AlogP: 3.71

#Rotatable Bonds: 9

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: 4.48

CX LogD: 4.48

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: 0.60

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