N'-((1H-pyrrol-2-yl)methylene)-2,2-bis(4-(trifluoromethoxy)phenyl)cyclopropanecarbohydrazide

ID: ALA4780283

PubChem CID: 162662676

Max Phase: Preclinical

Molecular Formula: C23H17F6N3O3

Molecular Weight: 497.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc[nH]1)C1CC1(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H17F6N3O3/c24-22(25,26)34-17-7-3-14(4-8-17)21(15-5-9-18(10-6-15)35-23(27,28)29)12-19(21)20(33)32-31-13-16-2-1-11-30-16/h1-11,13,19,30H,12H2,(H,32,33)/b31-13+

Standard InChI Key:  PNVCUPJXEPOSCJ-IURWMYGYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780283

   ---

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: 497.39

Molecular Weight (Monoisotopic): 497.1174

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.77

CX Basic pKa: 1.35

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.68

References

1. McNulty J,Babu Dokuburra C,D'Aiuto L,Demers M,McClain L,Piazza P,Williamson K,Zheng W,Nimgaonkar VL.  (2020)  Synthesis of non-nucleoside anti-viral cyclopropylcarboxacyl hydrazones and initial anti-HSV-1 structure-activity relationship studies.,  30  (24): [PMID:32961320] [10.1016/j.bmcl.2020.127559]

Source

Source(1):

• Scientific Literature