5-((3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-N-(3,5-dichlorophenyl)furan-2-carboxamide

ID: ALA4846324

Chembl Id: CHEMBL4846324

PubChem CID: 164609384

Max Phase: Preclinical

Molecular Formula: C17H9Cl2F6N3O2

Molecular Weight: 472.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)o1

Standard InChI:  InChI=1S/C17H9Cl2F6N3O2/c18-8-3-9(19)5-10(4-8)26-15(29)12-2-1-11(30-12)7-28-14(17(23,24)25)6-13(27-28)16(20,21)22/h1-6H,7H2,(H,26,29)

Standard InChI Key:  DWGABOLYIGHGTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4846324

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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: 472.17

Molecular Weight (Monoisotopic): 470.9976

AlogP: 6.12

#Rotatable Bonds: 4

Polar Surface Area: 60.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.94

References

1. Li Z, Cai G, Fang F, Li W, Fan M, Lian J, Qiu Y, Xu X, Lv X, Li Y, Zheng R, Wang Y, Li Z, Zhang G, Liu Z, Huang Z, Zhang L..  (2021)  Discovery of Novel and Potent N-Methyl-d-aspartate Receptor Positive Allosteric Modulators with Antidepressant-like Activity in Rodent Models.,  64  (9.0): [PMID:33934604] [10.1021/acs.jmedchem.0c02018]

Source

Source(1):

• Scientific Literature