ID: ALA5220283

Max Phase: Preclinical

Molecular Formula: C34H40N2O8

Molecular Weight: 604.70

Representations

Canonical SMILES:  CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1

Standard InChI:  InChI=1S/C34H40N2O8/c1-35-34(38)43-26-12-10-11-23(17-26)22-36(2)15-8-6-7-9-16-42-25-13-14-27-28(21-25)44-29(32(27)37)18-24-19-30(39-3)33(41-5)31(20-24)40-4/h10-14,17-21H,6-9,15-16,22H2,1-5H3,(H,35,38)/b29-18-

Standard InChI Key:  BTGOFNKIKCWRND-MIXAMLLLSA-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: 604.70

Molecular Weight (Monoisotopic): 604.2785

AlogP: 6.12

#Rotatable Bonds: 15

Polar Surface Area: 104.79

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 5.28

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.49

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