ID: ALA3323168

Max Phase: Preclinical

Molecular Formula: C26H35N3O6

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

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

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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