ID: ALA5270433

Max Phase: Preclinical

Molecular Formula: C30H31NO3

Molecular Weight: 453.58

Representations

Canonical SMILES:  CCc1ccc(-c2ccc(N3CC[C@@]45C=C[C@H](O)C[C@@H]4Oc4c(OC)ccc(c45)C3)cc2)cc1

Standard InChI:  InChI=1S/C30H31NO3/c1-3-20-4-6-21(7-5-20)22-8-11-24(12-9-22)31-17-16-30-15-14-25(32)18-27(30)34-29-26(33-2)13-10-23(19-31)28(29)30/h4-15,25,27,32H,3,16-19H2,1-2H3/t25-,27-,30-/m0/s1

Standard InChI Key:  BDPOSSBOFIHAEQ-XXJPWZBZSA-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: 453.58

Molecular Weight (Monoisotopic): 453.2304

AlogP: 5.65

#Rotatable Bonds: 4

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.76

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: 0.84

References

1. Zhang Y, Xu JB, Xiao Y, Ji WS, Shan LH, Wan LX, Zhou XL, Lei Y, Gao F..  (2023)  Palladium-Catalyzed Synthesis, Acetylcholinesterase Inhibition, and Neuroprotective Activities of N-Aryl Galantamine Analogues.,  86  (4): [PMID:36808969] [10.1021/acs.jnatprod.2c01150]

Source

Source(1):

• Scientific Literature