(N,N)-N,N'-(1,2-bis(3,4,5-trimethoxyphenyl)ethane-1,2-diylidene)dianiline

ID: ALA1098118

Chembl Id: CHEMBL1098118

Cas Number: 32349-51-2

PubChem CID: 423637

Max Phase: Preclinical

Molecular Formula: C32H32N2O6

Molecular Weight: 540.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=N\c2ccccc2)/C(=N/c2ccccc2)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H32N2O6/c1-35-25-17-21(18-26(36-2)31(25)39-5)29(33-23-13-9-7-10-14-23)30(34-24-15-11-8-12-16-24)22-19-27(37-3)32(40-6)28(20-22)38-4/h7-20H,1-6H3/b33-29+,34-30+

Standard InChI Key:  CDAYAQQXIGZPAN-BNRZXNFUSA-N

Alternative Forms

1. Parent:

   

   ALA1098118

   N,N'-diphenyl-1,2-bis(3,4,5-trimethoxyphenyl)ethane-1,2-diimine

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: 540.62

Molecular Weight (Monoisotopic): 540.2260

AlogP: 6.68

#Rotatable Bonds: 11

Polar Surface Area: 80.10

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.94

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.12

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