N,N'-(1,4-Phenylene)bis(3-(benzo[d]oxazol-2-yl)benzamide)

ID: ALA4759068

Chembl Id: CHEMBL4759068

PubChem CID: 162658769

Max Phase: Preclinical

Molecular Formula: C34H22N4O4

Molecular Weight: 550.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1

Standard InChI:  InChI=1S/C34H22N4O4/c39-31(35-25-9-5-7-23(19-25)33-37-27-11-1-3-13-29(27)41-33)21-15-17-22(18-16-21)32(40)36-26-10-6-8-24(20-26)34-38-28-12-2-4-14-30(28)42-34/h1-20H,(H,35,39)(H,36,40)

Standard InChI Key:  KFJPFAPAZMLWTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759068

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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: 550.57

Molecular Weight (Monoisotopic): 550.1641

AlogP: 7.81

#Rotatable Bonds: 6

Polar Surface Area: 110.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.42

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.94

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