ID: ALA4854116

Max Phase: Preclinical

Molecular Formula: C26H20F3N5O2

Molecular Weight: 491.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N

Standard InChI:  InChI=1S/C26H20F3N5O2/c1-16-6-7-19(25(35)33-22-4-3-5-23(12-22)36-26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35)

Standard InChI Key:  YQGKKRWINAOYAO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 491.47

Molecular Weight (Monoisotopic): 491.1569

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.14

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.56

References

1. Xie Z, Xiang C, Li X, Fan C, Chen T, Liu M, Ma Y, Bai F, Tang W, Hu Y..  (2021)  Discovery of Potent Antiallergic Agents Based on an o-Aminopyridinyl Alkynyl Scaffold.,  64  (18.0): [PMID:34476950] [10.1021/acs.jmedchem.1c00976]

Source

Source(1):

• Scientific Literature