ID: ALA2441436

Max Phase: Preclinical

Molecular Formula: C21H22N8O2

Molecular Weight: 418.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3nonc3c2)CC1

Standard InChI:  InChI=1S/C21H22N8O2/c30-21(14-16-1-4-18(5-2-16)29-15-22-25-26-29)28-11-9-27(10-12-28)8-7-17-3-6-19-20(13-17)24-31-23-19/h1-6,13,15H,7-12,14H2

Standard InChI Key:  OMDQMYACEIXKDK-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: 418.46

Molecular Weight (Monoisotopic): 418.1866

AlogP: 1.13

#Rotatable Bonds: 6

Polar Surface Area: 106.07

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: 7.11

CX LogP: 1.50

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -2.24

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