N'-(furan-3-carbonyl)-3,4-diphenylfuran-2-carbohydrazide

ID: ALA3359003

PubChem CID: 68861749

Max Phase: Preclinical

Molecular Formula: C22H16N2O4

Molecular Weight: 372.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccoc1

Standard InChI:  InChI=1S/C22H16N2O4/c25-21(17-11-12-27-13-17)23-24-22(26)20-19(16-9-5-2-6-10-16)18(14-28-20)15-7-3-1-4-8-15/h1-14H,(H,23,25)(H,24,26)

Standard InChI Key:  QASDWPIGWFWOSB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.8830   -4.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1373   -3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -3.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156   -3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3188   -6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7716   -5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -5.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -6.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4313   -4.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -2.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -1.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -1.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 12  1  0
  5 18  1  0
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 22 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3359003

   N'-(furan-3-carbonyl)-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: 372.38

Molecular Weight (Monoisotopic): 372.1110

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 84.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.53

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.39

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