(2-(2-chlorophenyl)-7-(2,4-dichlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanol

ID: ALA5269774

Chembl Id: CHEMBL5269774

Max Phase: Preclinical

Molecular Formula: C20H14Cl3N3O

Molecular Weight: 418.71

Names and Identifiers

Canonical SMILES:  Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CO

Standard InChI:  InChI=1S/C20H14Cl3N3O/c1-11-15(10-27)20(14-7-6-12(21)8-17(14)23)26-19(24-11)9-18(25-26)13-4-2-3-5-16(13)22/h2-9,27H,10H2,1H3

Standard InChI Key:  FJIFGGOCWWSNRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269774

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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: 418.71

Molecular Weight (Monoisotopic): 417.0202

AlogP: 5.82

#Rotatable Bonds: 3

Polar Surface Area: 50.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.11

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -1.43

References

1. Kumar S, Mittal A, Mittal A..  (2021)  A review upon medicinal perspective and designing rationale of DPP-4 inhibitors.,  46  [PMID:34428715] [10.1016/j.bmc.2021.116354]

Source

Source(1):

• Scientific Literature