N'-[(E)-(2-hydroxyphenyl)[(1E)-2-phenyldiazen-1-yl]methylidene]-3,4-dimethyl-1H-pyrrole-2-carbohydrazide

ID: ALA5268196

Chembl Id: CHEMBL5268196

Max Phase: Preclinical

Molecular Formula: C20H19N5O2

Molecular Weight: 361.41

Names and Identifiers

Canonical SMILES:  Cc1c[nH]c(C(=O)N/N=C(/N=N/c2ccccc2)c2ccccc2O)c1C

Standard InChI:  InChI=1S/C20H19N5O2/c1-13-12-21-18(14(13)2)20(27)25-24-19(16-10-6-7-11-17(16)26)23-22-15-8-4-3-5-9-15/h3-12,21,26H,1-2H3,(H,25,27)/b23-22+,24-19+

Standard InChI Key:  YNZXUJYZOPLSFC-UGXHBQBLSA-N

Alternative Forms

1. Parent:

   

   ALA5268196

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.41

Molecular Weight (Monoisotopic): 361.1539

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 102.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.11

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: -0.55

References

1. Ahmad S, Alam O, Naim MJ, Shaquiquzzaman M, Alam MM, Iqbal M..  (2018)  Pyrrole: An insight into recent pharmacological advances with structure activity relationship.,  157  [PMID:30119011] [10.1016/j.ejmech.2018.08.002]

Source

Source(1):

• Scientific Literature