ID: ALA4068283

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(Nc2nc3cc(N)ccc3o2)cc1

Standard InChI:  InChI=1S/C15H15N3O/c1-2-10-3-6-12(7-4-10)17-15-18-13-9-11(16)5-8-14(13)19-15/h3-9H,2,16H2,1H3,(H,17,18)

Standard InChI Key:  HMUSVHZYELITJL-UHFFFAOYSA-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: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 64.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 2.81

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.31

References

1. Kim D, Won HY, Hwang ES, Kim YK, Choo HP..  (2017)  Synthesis of benzoxazole derivatives as interleukin-6 antagonists.,  25  (12): [PMID:28442260] [10.1016/j.bmc.2017.03.072]

2. Kaur S, Bansal Y, Kumar R, Bansal G..  (2020)  A panoramic review of IL-6: Structure, pathophysiological roles and inhibitors.,  28  (5): [PMID:31992476] [10.1016/j.bmc.2020.115327]

Source

Source(1):

• Scientific Literature