ID: ALA2441410

Max Phase: Preclinical

Molecular Formula: C24H26N6O4

Molecular Weight: 462.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1

Standard InChI:  InChI=1S/C24H26N6O4/c1-33-22-13-18(3-5-21(22)30-16-25-26-27-30)14-23(31)29-10-8-28(9-11-29)7-6-17-2-4-20-19(12-17)15-34-24(20)32/h2-5,12-13,16H,6-11,14-15H2,1H3

Standard InChI Key:  KLKSYHNOBPJZAD-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: 462.51

Molecular Weight (Monoisotopic): 462.2016

AlogP: 1.27

#Rotatable Bonds: 7

Polar Surface Area: 102.68

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.91

CX LogP: 1.55

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.37

References

1. Tang H, de Jesus RK, Walsh SP, Zhu Y, Yan Y, Priest BT, Swensen AM, Alonso-Galicia M, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Zhou X, Pai LY, Hampton C, Hernandez M, Owens K, Roy S, Kaczorowski GJ, Yang L, Garcia ML, Pasternak A..  (2013)  Discovery of a novel sub-class of ROMK channel inhibitors typified by 5-(2-(4-(2-(4-(1H-Tetrazol-1-yl)phenyl)acetyl)piperazin-1-yl)ethyl)isobenzofuran-1(3H)-one.,  23  (21): [PMID:24075732] [10.1016/j.bmcl.2013.08.104]

Source

Source(1):

• Scientific Literature