ID: ALA5282613

Max Phase: Preclinical

Molecular Formula: C20H35N3O7

Molecular Weight: 429.51

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@@]3(C)CNC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C20H35N3O7/c1-17(2,3)29-15(24)21-10-19(7)13-23-12(9-26-13)27-20(8,14(23)28-19)11-22-16(25)30-18(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,22,25)/t12-,13-,14-,19+,20-/m1/s1

Standard InChI Key:  DGGLKYUWVUJLNM-MKDTXXCGSA-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: 429.51

Molecular Weight (Monoisotopic): 429.2475

AlogP: 1.92

#Rotatable Bonds: 4

Polar Surface Area: 107.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: 0.19

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