ID: ALA3317547

Max Phase: Preclinical

Molecular Formula: C32H26F2N4O2

Molecular Weight: 536.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2N=C(c3ccc(F)cc3)CC2c2c(C)nn(-c3ccccc3)c2Oc2ccccc2F)cc1

Standard InChI:  InChI=1S/C32H26F2N4O2/c1-21-31(32(40-30-11-7-6-10-27(30)34)38(35-21)24-8-4-3-5-9-24)29-20-28(22-12-14-23(33)15-13-22)36-37(29)25-16-18-26(39-2)19-17-25/h3-19,29H,20H2,1-2H3

Standard InChI Key:  DOJASRWZGMWKPL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 536.58

Molecular Weight (Monoisotopic): 536.2024

AlogP: 7.62

#Rotatable Bonds: 7

Polar Surface Area: 51.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.44

References

1. Karad SC, Purohit VB, Raval DK..  (2014)  Design, synthesis and characterization of fluoro substituted novel pyrazolylpyrazolines scaffold and their pharmacological screening.,  84  [PMID:25016227] [10.1016/j.ejmech.2014.07.008]

Source

Source(1):

• Scientific Literature