ID: ALA5270624

Max Phase: Preclinical

Molecular Formula: C26H51N3O7S2

Molecular Weight: 581.84

Representations

Canonical SMILES:  CCCCCCCCS(=O)(=O)NC[C@@]1(C)O[C@H]2N3[C@@H](CO[C@@H]31)O[C@@]2(C)CNS(=O)(=O)CCCCCCCC

Standard InChI:  InChI=1S/C26H51N3O7S2/c1-5-7-9-11-13-15-17-37(30,31)27-20-25(3)23-29-22(19-34-23)35-26(4,24(29)36-25)21-28-38(32,33)18-16-14-12-10-8-6-2/h22-24,27-28H,5-21H2,1-4H3/t22-,23-,24-,25-,26+/m1/s1

Standard InChI Key:  RATYEQBHVVOPSV-SDVOOXDOSA-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: 581.84

Molecular Weight (Monoisotopic): 581.3168

AlogP: 3.43

#Rotatable Bonds: 20

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: 8.96

CX Basic pKa:

CX LogP: 4.74

CX LogD: 4.73

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: 0.08

References

1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T..  (2023)  Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton.,  82  [PMID:36690040] [10.1016/j.bmcl.2023.129151]

Source

Source(1):

• Scientific Literature