SID49827054

ID: ALA1988133

Chembl Id: CHEMBL1988133

PubChem CID: 9563827

Max Phase: Preclinical

Molecular Formula: C22H19N5O5

Molecular Weight: 433.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1

Standard InChI:  InChI=1S/C22H19N5O5/c1-14-11-15(2)26(25-14)13-19-8-10-21(32-19)22(28)24-23-12-18-7-9-20(31-18)16-3-5-17(6-4-16)27(29)30/h3-12H,13H2,1-2H3,(H,24,28)/b23-12+

Standard InChI Key:  XMDCFXNTELLNKR-FSJBWODESA-N

Alternative Forms

1. Parent:

   

   ALA1988133

   5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-[(5-{4-nitrophenyl}-2-furyl)methylene]-2-furohydrazide

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: 433.42

Molecular Weight (Monoisotopic): 433.1386

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 128.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: 3.34

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -2.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays