4-((2-(2,4-dihydroxybenzylideneamino)ethylimino)methyl)benzene-1,3-diol

ID: ALA374367

Chembl Id: CHEMBL374367

Cas Number: 36677-78-8

PubChem CID: 300140

Max Phase: Preclinical

Molecular Formula: C16H16N2O4

Molecular Weight: 300.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=N/CC/N=C/c2ccc(O)cc2O)c(O)c1

Standard InChI:  InChI=1S/C16H16N2O4/c19-13-3-1-11(15(21)7-13)9-17-5-6-18-10-12-2-4-14(20)8-16(12)22/h1-4,7-10,19-22H,5-6H2/b17-9+,18-10+

Standard InChI Key:  PDSKQZLEKGNJRG-BEQMOXJMSA-N

Alternative Forms

1. Parent:

   

   ALA374367

   4-((2-(2,4-Dihydroxybenzylideneamino)ethylimino)methyl)benzene-1,3-diol

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: 300.31

Molecular Weight (Monoisotopic): 300.1110

AlogP: 2.05

#Rotatable Bonds: 5

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: 8.46

CX Basic pKa: 5.66

CX LogP: 2.46

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: 0.16

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

Source

Source(1):

• Scientific Literature