3-butyl-8-(3-chloro-4-(cyclopropylmethoxy)phenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one

ID: ALA5221091

Chembl Id: CHEMBL5221091

PubChem CID: 168299005

Max Phase: Preclinical

Molecular Formula: C19H21ClN4O2

Molecular Weight: 372.86

Names and Identifiers

Canonical SMILES:  CCCCn1cnc2c(-c3ccc(OCC4CC4)c(Cl)c3)cnn2c1=O

Standard InChI:  InChI=1S/C19H21ClN4O2/c1-2-3-8-23-12-21-18-15(10-22-24(18)19(23)25)14-6-7-17(16(20)9-14)26-11-13-4-5-13/h6-7,9-10,12-13H,2-5,8,11H2,1H3

Standard InChI Key:  ICQGZOXHTJUOFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5221091

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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: 372.86

Molecular Weight (Monoisotopic): 372.1353

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 61.42

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.44

References

1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M..  (2022)  Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery.,  65  (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969]

Source

Source(1):

• Scientific Literature