ID: ALA5218458

Max Phase: Preclinical

Molecular Formula: C16H18BrN3O2

Molecular Weight: 364.24

Representations

Canonical SMILES:  CC/N=C1\CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21

Standard InChI:  InChI=1S/C16H18BrN3O2/c1-4-19-10-6-5-9-13-11(20(3)15(9)10)7-8-12(14(13)17)22-16(21)18-2/h7-8H,4-6H2,1-3H3,(H,18,21)/b19-10+

Standard InChI Key:  RGWBBDIISQYISM-VXLYETTFSA-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: 364.24

Molecular Weight (Monoisotopic): 363.0582

AlogP: 3.41

#Rotatable Bonds: 2

Polar Surface Area: 55.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.69

CX LogP: 2.94

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -0.12

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