ID: ALA5207891

Max Phase: Preclinical

Molecular Formula: C38H41N5O5

Molecular Weight: 647.78

Representations

Canonical SMILES:  CN(C)c1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2)c1

Standard InChI:  InChI=1S/C38H41N5O5/c1-37(26-13-9-15-28(21-26)39-33(44)24-11-7-17-30(19-24)41(3)4)35-43-32(23-46-35)47-38(2,36(43)48-37)27-14-10-16-29(22-27)40-34(45)25-12-8-18-31(20-25)42(5)6/h7-22,32,35-36H,23H2,1-6H3,(H,39,44)(H,40,45)/t32-,35-,36-,37+,38+/m0/s1

Standard InChI Key:  XGLXQYSUNAPXDT-PAVKKKSZSA-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: 647.78

Molecular Weight (Monoisotopic): 647.3108

AlogP: 5.82

#Rotatable Bonds: 8

Polar Surface Area: 95.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.92

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.25

Np Likeness Score: -0.36

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