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

ID: ALA5219813

Chembl Id: CHEMBL5219813

PubChem CID: 168298349

Max Phase: Preclinical

Molecular Formula: C21H26N6O4

Molecular Weight: 426.48

Names and Identifiers

Canonical SMILES:  COc1cc(CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)ccc1OC(=O)N(C)C

Standard InChI:  InChI=1S/C21H26N6O4/c1-26(2)21(29)31-16-9-8-13(10-17(16)30-3)11-22-20-24-18-15(19(28)25-20)12-23-27(18)14-6-4-5-7-14/h8-10,12,14H,4-7,11H2,1-3H3,(H2,22,24,25,28)

Standard InChI Key:  MQYMVWGJBVHCAR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219813

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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: 426.48

Molecular Weight (Monoisotopic): 426.2016

AlogP: 2.92

#Rotatable Bonds: 6

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: 1.93

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.25

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