4-(furan-2-ylmethylene)amino)-1,5-dimethyl-N,2-diphenyl-1,2-dihydro-3H-pyrazol-3-imine

ID: ALA5268923

Chembl Id: CHEMBL5268923

Max Phase: Preclinical

Molecular Formula: C22H20N4O

Molecular Weight: 356.43

Names and Identifiers

Canonical SMILES:  Cc1c(/N=C/c2ccco2)/c(=N\c2ccccc2)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C22H20N4O/c1-17-21(23-16-20-14-9-15-27-20)22(24-18-10-5-3-6-11-18)26(25(17)2)19-12-7-4-8-13-19/h3-16H,1-2H3/b23-16+,24-22+

Standard InChI Key:  YNGRSUQMMHIXAJ-VBIHIHSNSA-N

Alternative Forms

1. Parent:

   

   ALA5268923

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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: 356.43

Molecular Weight (Monoisotopic): 356.1637

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 47.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.78

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.28

References

1. Sahoo J, Sahoo CR, Nandini Sarangi PK, Prusty SK, Padhy RN, Paidesetty SK..  (2020)  Molecules with versatile biological activities bearing antipyrinyl nucleus as pharmacophore.,  186  [PMID:31791644] [10.1016/j.ejmech.2019.111911]

Source

Source(1):

• Scientific Literature