tert-butyl 4-(4-(2-(ethoxycarbonyl)benzofuran-5-yl)piperazine-1-carbonyl)piperidine-1-carboxylate

ID: ALA3323168

Chembl Id: CHEMBL3323168

PubChem CID: 101902801

Max Phase: Preclinical

Molecular Formula: C26H35N3O6

Molecular Weight: 485.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2cc(N3CCN(C(=O)C4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc2o1

Standard InChI:  InChI=1S/C26H35N3O6/c1-5-33-24(31)22-17-19-16-20(6-7-21(19)34-22)27-12-14-28(15-13-27)23(30)18-8-10-29(11-9-18)25(32)35-26(2,3)4/h6-7,16-18H,5,8-15H2,1-4H3

Standard InChI Key:  JTJCZFFHKOPEJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3323168

   Tert-butyl 4-[4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

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: 485.58

Molecular Weight (Monoisotopic): 485.2526

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 92.53

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.61

Np Likeness Score: -1.32

References

1. Renuka J, Reddy KI, Srihari K, Jeankumar VU, Shravan M, Sridevi JP, Yogeeswari P, Babu KS, Sriram D..  (2014)  Design, synthesis, biological evaluation of substituted benzofurans as DNA gyraseB inhibitors of Mycobacterium tuberculosis.,  22  (17): [PMID:25129171] [10.1016/j.bmc.2014.06.041]

Source

Source(1):

• Scientific Literature