ID: ALA5179416

Max Phase: Preclinical

Molecular Formula: C24H22N2O3

Molecular Weight: 386.45

Representations

Canonical SMILES:  CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5

Standard InChI:  InChI=1S/C24H22N2O3/c1-26-9-8-23-19-14-6-7-17(27)21(19)29-22(23)20-15(12-24(23,28)18(26)11-14)10-13-4-2-3-5-16(13)25-20/h2-7,10,18,22,27-28H,8-9,11-12H2,1H3/t18-,22+,23+,24-/m1/s1

Standard InChI Key:  ZSKPZBIGMYUXFS-IBURTVSXSA-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: 386.45

Molecular Weight (Monoisotopic): 386.1630

AlogP: 2.86

#Rotatable Bonds: 0

Polar Surface Area: 65.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa: 7.72

CX LogP: 2.86

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: 1.20

References

1. Iio K, Kutsumura N, Nagumo Y, Saitoh T, Tokuda A, Hashimoto K, Yamamoto N, Kise R, Inoue A, Mizoguchi H, Nagase H..  (2022)  Synthesis of unnatural morphinan compounds to induce itch-like behaviors in mice: Towards the development of MRGPRX2 selective ligands.,  56  [PMID:34861349] [10.1016/j.bmcl.2021.128485]

Source

Source(1):

• Scientific Literature