ID: ALA5220668

Max Phase: Preclinical

Molecular Formula: C29H32FN3O2

Molecular Weight: 473.59

Representations

Canonical SMILES:  CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccc(F)cc4)[C@@H]2N3C)cc1

Standard InChI:  InChI=1S/C29H32FN3O2/c1-19(2)21-7-11-23(12-8-21)31-28(34)35-24-13-14-26-25(17-24)29(3)15-16-33(27(29)32(26)4)18-20-5-9-22(30)10-6-20/h5-14,17,19,27H,15-16,18H2,1-4H3,(H,31,34)/t27-,29-/m0/s1

Standard InChI Key:  RVIDGLPDEDNEPX-YTMVLYRLSA-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: 473.59

Molecular Weight (Monoisotopic): 473.2479

AlogP: 6.50

#Rotatable Bonds: 5

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.98

CX Basic pKa: 6.34

CX LogP: 7.36

CX LogD: 7.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.37

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