N'-((2-hydroxynaphthalen-1-yl)methylene)-3-methyl-1H-pyrazole-5-carbohydrazide

ID: ALA3103222

Chembl Id: CHEMBL3103222

PubChem CID: 135549922

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1

Standard InChI:  InChI=1S/C16H14N4O2/c1-10-8-14(19-18-10)16(22)20-17-9-13-12-5-3-2-4-11(12)6-7-15(13)21/h2-9,21H,1H3,(H,18,19)(H,20,22)/b17-9+

Standard InChI Key:  ZOQULRMFSBBJJR-RQZCQDPDSA-N

Alternative Forms

1. Parent:

   

   ALA3103222

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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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 90.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa: 2.47

CX LogP: 2.00

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.61

References

1. Chen C, Dolla NK, Casadei G, Bremner JB, Lewis K, Kelso MJ..  (2014)  Diarylacylhydrazones: Clostridium-selective antibacterials with activity against stationary-phase cells.,  24  (2): [PMID:24360560] [10.1016/j.bmcl.2013.12.015]

Source

Source(1):

• Scientific Literature