3,3'-(2-(1-butyl-5-chloro-1H-imidazol-4-yl)ethane-1,1-diyl)bis(4-hydroxy-2H-chromen-2-one)

ID: ALA4215786

Chembl Id: CHEMBL4215786

PubChem CID: 145974647

Max Phase: Preclinical

Molecular Formula: C27H23ClN2O6

Molecular Weight: 506.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1cnc(CC(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1Cl

Standard InChI:  InChI=1S/C27H23ClN2O6/c1-2-3-12-30-14-29-18(25(30)28)13-17(21-23(31)15-8-4-6-10-19(15)35-26(21)33)22-24(32)16-9-5-7-11-20(16)36-27(22)34/h4-11,14,17,31-32H,2-3,12-13H2,1H3

Standard InChI Key:  BVFFJAXDKBDMTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4215786

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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: 506.94

Molecular Weight (Monoisotopic): 506.1245

AlogP: 5.34

#Rotatable Bonds: 7

Polar Surface Area: 118.70

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.89

CX Basic pKa: 2.83

CX LogP: 2.89

CX LogD: -0.77

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.15

References

1. Pandit SS, Kulkarni MR, Pandit YB, Lad NP, Khedkar VM..  (2018)  Synthesis and in vitro evaluations of 6-(hetero)-aryl-imidazo[1,2-b]pyridazine-3-sulfonamide's as an inhibitor of TNF-α production.,  28  (1): [PMID:29173945] [10.1016/j.bmcl.2017.11.026]

Source

Source(1):

• Scientific Literature