(4-(6-(1H-Benzo[d]imidazol-2-yl)picolinoyl)piperazin-1-yl)(6-(benzo[d]oxazol-2-yl)pyridin-2-yl)methanone

ID: ALA4761543

Chembl Id: CHEMBL4761543

PubChem CID: 121298742

Max Phase: Preclinical

Molecular Formula: C30H23N7O3

Molecular Weight: 529.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)n2)CC1

Standard InChI:  InChI=1S/C30H23N7O3/c38-29(24-12-5-10-22(31-24)27-33-19-7-1-2-8-20(19)34-27)36-15-17-37(18-16-36)30(39)25-13-6-11-23(32-25)28-35-21-9-3-4-14-26(21)40-28/h1-14H,15-18H2,(H,33,34)

Standard InChI Key:  LUPZNQBUHBQCLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761543

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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: 529.56

Molecular Weight (Monoisotopic): 529.1862

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 121.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.44

CX Basic pKa: 2.20

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.00

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