ID: ALA5208842

Max Phase: Preclinical

Molecular Formula: C20H19N3O7

Molecular Weight: 413.39

Representations

Canonical SMILES:  C[C@@]1(c2ccc([N+](=O)[O-])cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H19N3O7/c1-19(12-3-7-14(8-4-12)22(24)25)17-21-16(11-28-17)29-20(2,18(21)30-19)13-5-9-15(10-6-13)23(26)27/h3-10,16-18H,11H2,1-2H3/t16-,17-,18-,19+,20-/m0/s1

Standard InChI Key:  XGLWMHHAHBYLIB-FSGKZVOOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 413.39

Molecular Weight (Monoisotopic): 413.1223

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 117.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.08

References

1. Saitoh T, Amezawa M, Horiuchi J, Nagumo Y, Yamamoto N, Kutsumura N, Ohshita R, Tokuda A, Irukayama-Tomobe Y, Ogawa Y, Ishikawa Y, Hasegawa E, Sakurai T, Uchida Y, Sato T, Gouda H, Tanimura R, Yanagisawa M, Nagase H..  (2022)  Discovery of novel orexin receptor antagonists using a 1,3,5-trioxazatriquinane bearing multiple effective residues (TriMER) library.,  240  [PMID:35839689] [10.1016/j.ejmech.2022.114505]

Source

Source(1):

• Scientific Literature