ID: ALA5220069

Max Phase: Preclinical

Molecular Formula: C36H42N4O4

Molecular Weight: 594.76

Representations

Canonical SMILES:  COc1ccc2[nH]cc(CCC(=O)CCCCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1

Standard InChI:  InChI=1S/C36H42N4O4/c1-39-34-17-15-30(21-27(34)24-40-20-18-25-9-6-7-11-31(25)35(39)40)44-36(42)37-19-8-4-3-5-10-28(41)13-12-26-23-38-33-16-14-29(43-2)22-32(26)33/h6-7,9,11,14-17,21-23,35,38H,3-5,8,10,12-13,18-20,24H2,1-2H3,(H,37,42)

Standard InChI Key:  QWFVAMIJRYZDJQ-UHFFFAOYSA-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: 594.76

Molecular Weight (Monoisotopic): 594.3206

AlogP: 6.92

#Rotatable Bonds: 12

Polar Surface Area: 86.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 7.33

CX LogD: 7.33

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: 0.00

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