4,4'-(4,4'-(ethane-1,2-diyl)bis(4,1-phenylene))bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene)bis(2-methoxyphenol)

ID: ALA2268786

PubChem CID: 135440173

Max Phase: Preclinical

Molecular Formula: C30H28N2O4

Molecular Weight: 480.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(O)c(OC)c4)cc3)cc2)ccc1O

Standard InChI:  InChI=1S/C30H28N2O4/c1-35-29-17-23(9-15-27(29)33)19-31-25-11-5-21(6-12-25)3-4-22-7-13-26(14-8-22)32-20-24-10-16-28(34)30(18-24)36-2/h5-20,33-34H,3-4H2,1-2H3/b31-19+,32-20+

Standard InChI Key:  GAZNSLYPSMMSST-GKTLAHRSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2268786

   ---

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: 480.56

Molecular Weight (Monoisotopic): 480.2049

AlogP: 6.40

#Rotatable Bonds: 9

Polar Surface Area: 83.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.85

CX Basic pKa: 3.01

CX LogP: 7.34

CX LogD: 7.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.15

References

1. Siddiqui IR, Singh PK, Singh J, Singh J..  (2003)  Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl.,  51  (24): [PMID:14611172] [10.1021/jf0342324]

Source

Source(1):

• Scientific Literature