4-((3,5-dimethyl-1H-pyrazol-4-yl)methyl)phenol

ID: ALA5290361

Chembl Id: CHEMBL5290361

Max Phase: Preclinical

Molecular Formula: C12H14N2O

Molecular Weight: 202.26

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C12H14N2O/c1-8-12(9(2)14-13-8)7-10-3-5-11(15)6-4-10/h3-6,15H,7H2,1-2H3,(H,13,14)

Standard InChI Key:  WCAVDWUYRBVRMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290361

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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: 202.26

Molecular Weight (Monoisotopic): 202.1106

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.08

CX Basic pKa: 3.90

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -0.65

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature