ID: ALA2441429

Max Phase: Preclinical

Molecular Formula: C21H25N7O2

Molecular Weight: 407.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C21H25N7O2/c29-28(30)21-7-3-19(4-8-21)10-12-26-15-13-25(14-16-26)11-9-18-1-5-20(6-2-18)27-17-22-23-24-27/h1-8,17H,9-16H2

Standard InChI Key:  PUXFTZRRBCWLRB-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: 407.48

Molecular Weight (Monoisotopic): 407.2070

AlogP: 1.97

#Rotatable Bonds: 8

Polar Surface Area: 93.22

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: 8.14

CX LogP: 3.04

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.91

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