4,4'-(1,2-phenylenebis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)dibenzene-1,2-diol

ID: ALA1094497

Chembl Id: CHEMBL1094497

PubChem CID: 290180

Max Phase: Preclinical

Molecular Formula: C20H16N2O4

Molecular Weight: 348.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=N/c2ccccc2/N=C/c2ccc(O)c(O)c2)cc1O

Standard InChI:  InChI=1S/C20H16N2O4/c23-17-7-5-13(9-19(17)25)11-21-15-3-1-2-4-16(15)22-12-14-6-8-18(24)20(26)10-14/h1-12,23-26H/b21-11+,22-12+

Standard InChI Key:  ACBQJSBGVLGORH-XHQRYOPUSA-N

Alternative Forms

1. Parent:

   

   ALA1094497

   N,N'-bis(3,4-dihydroxybenzylidene)-diaminobenzene

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: 348.36

Molecular Weight (Monoisotopic): 348.1110

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 105.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: 0.98

CX LogP: 4.51

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -0.09

References

1. Cheltsov AV, Aoyagi M, Aleshin A, Yu EC, Gilliland T, Zhai D, Bobkov AA, Reed JC, Liddington RC, Abagyan R..  (2010)  Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention.,  53  (10): [PMID:20441222] [10.1021/jm901446n]

Source

Source(1):

• Scientific Literature