1-(4-(3,4-dichloro-2-oxopyridin-1(2H)-yl)phenyl)-N-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

ID: ALA4761535

Chembl Id: CHEMBL4761535

PubChem CID: 162659202

Max Phase: Preclinical

Molecular Formula: C18H13Cl2F3N4O2

Molecular Weight: 445.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C18H13Cl2F3N4O2/c1-2-24-16(28)12-9-25-27(15(12)18(21,22)23)11-5-3-10(4-6-11)26-8-7-13(19)14(20)17(26)29/h3-9H,2H2,1H3,(H,24,28)

Standard InChI Key:  ZTDUAAMBQLCQSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761535

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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: 445.23

Molecular Weight (Monoisotopic): 444.0368

AlogP: 4.10

#Rotatable Bonds: 4

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: 0.12

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.93

References

1. Zhang S,Romero LO,Deng S,Wang J,Li Y,Yang L,Hamilton DJ,Miller DD,Liao FF,Cordero-Morales JF,Wu Z,Li W.  (2021)  Discovery of a Highly Selective and Potent TRPC3 Inhibitor with High Metabolic Stability and Low Toxicity.,  12  (4.0): [PMID:33859797] [10.1021/acsmedchemlett.0c00571]

Source

Source(1):

• Scientific Literature