ID: ALA3764721

Max Phase: Preclinical

Molecular Formula: C21H29NO3

Molecular Weight: 343.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CCCCC)[C@@H](O)[C@H](C)C(=O)n1cc(CCO)c2ccccc21

Standard InChI:  InChI=1S/C21H29NO3/c1-4-5-6-9-15(2)20(24)16(3)21(25)22-14-17(12-13-23)18-10-7-8-11-19(18)22/h7-8,10-11,14,16,20,23-24H,2,4-6,9,12-13H2,1,3H3/t16-,20+/m0/s1

Standard InChI Key:  AUUJXQRFABCCQY-OXJNMPFZSA-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: 343.47

Molecular Weight (Monoisotopic): 343.2147

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 62.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: 0.57

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