5-[5-[(E)-[(6-anilino-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)hydrazono]methyl]-2-furyl]-2-chloro-benzoic acid

ID: ALA5267342

Chembl Id: CHEMBL5267342

Max Phase: Preclinical

Molecular Formula: C22H14ClN7O4

Molecular Weight: 475.85

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3)o2)ccc1Cl

Standard InChI:  InChI=1S/C22H14ClN7O4/c23-16-8-6-12(10-15(16)22(31)32)17-9-7-14(33-17)11-24-28-19-18(25-13-4-2-1-3-5-13)26-20-21(27-19)30-34-29-20/h1-11H,(H,31,32)(H,25,26,29)(H,27,28,30)/b24-11+

Standard InChI Key:  BKOFAWBQRGSHGD-BHGWPJFGSA-N

Alternative Forms

1. Parent:

   

   ALA5267342

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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: 475.85

Molecular Weight (Monoisotopic): 475.0796

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 151.56

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.99

CX Basic pKa: 1.94

CX LogP: 4.54

CX LogD: 1.40

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -1.53

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature