ID: ALA3764956

Max Phase: Preclinical

Molecular Formula: C21H31NO2

Molecular Weight: 329.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21

Standard InChI:  InChI=1S/C21H31NO2/c1-4-5-6-9-16(2)21(24)17(3)14-22-15-18(12-13-23)19-10-7-8-11-20(19)22/h7-8,10-11,15,17,21,23-24H,2,4-6,9,12-14H2,1,3H3/t17-,21-/m1/s1

Standard InChI Key:  CWZPKOLLXRMBBO-DYESRHJHSA-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: 329.48

Molecular Weight (Monoisotopic): 329.2355

AlogP: 4.31

#Rotatable Bonds: 10

Polar Surface Area: 45.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: 0.23

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