3-((2-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(3,5-bis(trifluoromethyl)phenyl)-4-methylbenzamide

ID: ALA4862806

Chembl Id: CHEMBL4862806

PubChem CID: 162640603

Max Phase: Preclinical

Molecular Formula: C27H19F6N5O

Molecular Weight: 543.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N

Standard InChI:  InChI=1S/C27H19F6N5O/c1-15-3-4-18(25(39)37-23-10-21(26(28,29)30)9-22(11-23)27(31,32)33)7-16(15)5-6-17-8-19(12-35-24(17)34)20-13-36-38(2)14-20/h3-4,7-14H,1-2H3,(H2,34,35)(H,37,39)

Standard InChI Key:  CEUSZLVORFRBCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862806

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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

Calculated Properties

Molecular Weight: 543.47

Molecular Weight (Monoisotopic): 543.1494

AlogP: 6.06

#Rotatable Bonds: 3

Polar Surface Area: 85.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.14

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.38

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