N'-(4-hydroxy-3-(trifluoromethyl)benzoyl)-3,4-diphenylfuran-2-carbohydrazide

ID: ALA3326174

PubChem CID: 68862614

Max Phase: Preclinical

Molecular Formula: C25H17F3N2O4

Molecular Weight: 466.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H17F3N2O4/c26-25(27,28)19-13-17(11-12-20(19)31)23(32)29-30-24(33)22-21(16-9-5-2-6-10-16)18(14-34-22)15-7-3-1-4-8-15/h1-14,31H,(H,29,32)(H,30,33)

Standard InChI Key:  YFKJFXJIVQHGHP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3326174

   N'-[4-hydroxy-3-(trifluoromethyl)benzoyl]-3,4-diphenylfuran-2-carbohydrazide

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

Calculated Properties

Molecular Weight: 466.42

Molecular Weight (Monoisotopic): 466.1140

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 91.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.07

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.50

References

1. Hasegawa F, Niidome K, Migihashi C, Murata M, Negoro T, Matsumoto T, Kato K, Fujii A..  (2014)  Discovery of furan-2-carbohydrazides as orally active glucagon receptor antagonists.,  24  (17): [PMID:25127101] [10.1016/j.bmcl.2014.07.025]

Source

Source(1):

• Scientific Literature