[4-[[(1-cyclopentyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]methyl]-2-methoxy-phenyl]N-ethyl-N-methyl-carbamate

ID: ALA5221005

Chembl Id: CHEMBL5221005

PubChem CID: 168298170

Max Phase: Preclinical

Molecular Formula: C22H28N6O4

Molecular Weight: 440.50

Names and Identifiers

Canonical SMILES:  CCN(C)C(=O)Oc1ccc(CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1OC

Standard InChI:  InChI=1S/C22H28N6O4/c1-4-27(2)22(30)32-17-10-9-14(11-18(17)31-3)12-23-21-25-19-16(20(29)26-21)13-24-28(19)15-7-5-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H2,23,25,26,29)

Standard InChI Key:  NEWFCVAVIWJNER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5221005

   ---

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

Calculated Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.2172

AlogP: 3.31

#Rotatable Bonds: 7

Polar Surface Area: 114.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: 1.24

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.27

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