ID: ALA2441413

Max Phase: Preclinical

Molecular Formula: C25H28N6O3

Molecular Weight: 460.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1

Standard InChI:  InChI=1S/C25H28N6O3/c1-2-20-14-19(4-6-23(20)31-17-26-27-28-31)15-24(32)30-11-9-29(10-12-30)8-7-18-3-5-22-21(13-18)16-34-25(22)33/h3-6,13-14,17H,2,7-12,15-16H2,1H3

Standard InChI Key:  NSLWZIQYSTWTRW-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: 460.54

Molecular Weight (Monoisotopic): 460.2223

AlogP: 1.82

#Rotatable Bonds: 7

Polar Surface Area: 93.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.92

CX LogP: 2.66

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.35

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