ID: ALA2441412

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O3

Molecular Weight: 500.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C(F)(F)F)c4)CC3)ccc21

Standard InChI:  InChI=1S/C24H23F3N6O3/c25-24(26,27)20-12-17(2-4-21(20)33-15-28-29-30-33)13-22(34)32-9-7-31(8-10-32)6-5-16-1-3-19-18(11-16)14-36-23(19)35/h1-4,11-12,15H,5-10,13-14H2

Standard InChI Key:  PRKSFFICZODUDK-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: 500.48

Molecular Weight (Monoisotopic): 500.1784

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 93.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.91

CX LogP: 2.58

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.50

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