ID: ALA5219903

Max Phase: Preclinical

Molecular Formula: C32H42N6O6

Molecular Weight: 606.72

Representations

Canonical SMILES:  CN1CCN(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)N4CCN(C)CC4)cc(OC(=O)N4CCN(C)CC4)c3)cc2)CC1

Standard InChI:  InChI=1S/C32H42N6O6/c1-33-10-16-36(17-11-33)30(39)42-27-8-6-25(7-9-27)4-5-26-22-28(43-31(40)37-18-12-34(2)13-19-37)24-29(23-26)44-32(41)38-20-14-35(3)15-21-38/h4-9,22-24H,10-21H2,1-3H3/b5-4+

Standard InChI Key:  KZGBXUOVADLFIU-SNAWJCMRSA-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: 606.72

Molecular Weight (Monoisotopic): 606.3166

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 98.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.31

CX LogP: 3.02

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.48

Np Likeness Score: -0.30

References

1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z..  (2022)  Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease.,  240  [PMID:35858523] [10.1016/j.ejmech.2022.114606]

Source

Source(1):

• Scientific Literature