ID: ALA5207082

Max Phase: Preclinical

Molecular Formula: C36H35N3O7

Molecular Weight: 621.69

Representations

Canonical SMILES:  COc1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(OC)c4)c3)c2)c1

Standard InChI:  InChI=1S/C36H35N3O7/c1-35(24-11-7-13-26(19-24)37-31(40)22-9-5-15-28(17-22)42-3)33-39-30(21-44-33)45-36(2,34(39)46-35)25-12-8-14-27(20-25)38-32(41)23-10-6-16-29(18-23)43-4/h5-20,30,33-34H,21H2,1-4H3,(H,37,40)(H,38,41)/t30-,33-,34-,35+,36+/m0/s1

Standard InChI Key:  KCRJEMJYJAJRBB-SIJDRCJTSA-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: 621.69

Molecular Weight (Monoisotopic): 621.2475

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 107.59

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:

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: -0.24

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