piperazine-1,4-diylbis((6-(benzo[d]oxazol-2-yl)pyridin-2-yl)methanone)

ID: ALA4777647

Chembl Id: CHEMBL4777647

PubChem CID: 121298741

Max Phase: Preclinical

Molecular Formula: C30H22N6O4

Molecular Weight: 530.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)n2)CC1

Standard InChI:  InChI=1S/C30H22N6O4/c37-29(23-11-5-9-21(31-23)27-33-19-7-1-3-13-25(19)39-27)35-15-17-36(18-16-35)30(38)24-12-6-10-22(32-24)28-34-20-8-2-4-14-26(20)40-28/h1-14H,15-18H2

Standard InChI Key:  CZURSNMXYRMGHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777647

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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: 530.54

Molecular Weight (Monoisotopic): 530.1703

AlogP: 4.69

#Rotatable Bonds: 4

Polar Surface Area: 118.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -0.81

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