6,6'-(cyclohexane-1,4-diylbis(methylene))bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene)bis(2,4-dichlorophenol)

ID: ALA3286621

Chembl Id: CHEMBL3286621

PubChem CID: 285493

Max Phase: Preclinical

Molecular Formula: C22H22Cl4N2O2

Molecular Weight: 488.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(Cl)cc(Cl)cc1/C=N/CC1CCC(C/N=C/c2cc(Cl)cc(Cl)c2O)CC1

Standard InChI:  InChI=1S/C22H22Cl4N2O2/c23-17-5-15(21(29)19(25)7-17)11-27-9-13-1-2-14(4-3-13)10-28-12-16-6-18(24)8-20(26)22(16)30/h5-8,11-14,29-30H,1-4,9-10H2/b27-11+,28-12+

Standard InChI Key:  LUEKGUVMWBEBTM-NXMZODBASA-N

Alternative Forms

1. Parent:

   

   ALA3286621

   2,4-Dichloro-6-[[4-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]cyclohexyl]methyliminomethyl]phenol

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: 488.24

Molecular Weight (Monoisotopic): 486.0435

AlogP: 7.06

#Rotatable Bonds: 6

Polar Surface Area: 65.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.63

CX Basic pKa: 5.55

CX LogP: 6.92

CX LogD: 5.95

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.39

References

1. Hu H, Mao S, Bugrysheva JV, Pruett S, Liotta DC, Scott JR, Snyder JP..  (2014)  Group A streptococcus inhibitors by high-throughput virtual screening.,  82  [PMID:24880231] [10.1016/j.ejmech.2014.05.006]

Source

Source(1):

• Scientific Literature