ID: ALA5209380

Max Phase: Preclinical

Molecular Formula: C32H31N3O7S2

Molecular Weight: 633.75

Representations

Canonical SMILES:  C[C@@]1(c2ccccc2NS(=O)(=O)c2ccccc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccccc1NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C32H31N3O7S2/c1-31(24-17-9-11-19-26(24)33-43(36,37)22-13-5-3-6-14-22)29-35-28(21-40-29)41-32(2,30(35)42-31)25-18-10-12-20-27(25)34-44(38,39)23-15-7-4-8-16-23/h3-20,28-30,33-34H,21H2,1-2H3/t28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  CVYQRHAWZAABIF-XDIGFQIYSA-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: 633.75

Molecular Weight (Monoisotopic): 633.1603

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.28

CX Basic pKa:

CX LogP: 5.62

CX LogD: 5.24

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.20

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