N,N'-(1,4-Phenylene)bis(6-(benzo[d]oxazol-2-yl)picolinamide)

ID: ALA4762865

Chembl Id: CHEMBL4762865

PubChem CID: 162660153

Max Phase: Preclinical

Molecular Formula: C32H20N6O4

Molecular Weight: 552.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2nc3ccccc3o2)n1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)n2)cc1

Standard InChI:  InChI=1S/C32H20N6O4/c39-29(37-27-13-5-9-23(33-27)31-35-21-7-1-3-11-25(21)41-31)19-15-17-20(18-16-19)30(40)38-28-14-6-10-24(34-28)32-36-22-8-2-4-12-26(22)42-32/h1-18H,(H,33,37,39)(H,34,38,40)

Standard InChI Key:  XGFYEQOMVJHPHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762865

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.55

Molecular Weight (Monoisotopic): 552.1546

AlogP: 6.60

#Rotatable Bonds: 6

Polar Surface Area: 136.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.78

References

1. Carbo A,Gandour RD,Hontecillas R,Philipson N,Uren A,Bassaganya-Riera J.  (2016)  An N,N-Bis(benzimidazolylpicolinoyl)piperazine (BT-11): A Novel Lanthionine Synthetase C-Like 2-Based Therapeutic for Inflammatory Bowel Disease.,  59  (22.0): [PMID:27933891] [10.1021/acs.jmedchem.6b00412]

Source

Source(1):

• Scientific Literature