ID: ALA2441438

Max Phase: Preclinical

Molecular Formula: C23H24N6O3

Molecular Weight: 432.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OCc2ccc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc21

Standard InChI:  InChI=1S/C23H24N6O3/c30-22(14-17-2-5-20(6-3-17)29-16-24-25-26-29)28-11-9-27(10-12-28)8-7-18-1-4-19-15-32-23(31)21(19)13-18/h1-6,13,16H,7-12,14-15H2

Standard InChI Key:  HJQOSZQZLSSUFD-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: 432.48

Molecular Weight (Monoisotopic): 432.1910

AlogP: 1.26

#Rotatable Bonds: 6

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: 13.98

CX Basic pKa: 6.94

CX LogP: 1.70

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -1.51

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