ID: ALA2441411

Max Phase: Preclinical

Molecular Formula: C24H23N7O3

Molecular Weight: 457.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1

Standard InChI:  InChI=1S/C24H23N7O3/c25-14-19-12-18(2-4-22(19)31-16-26-27-28-31)13-23(32)30-9-7-29(8-10-30)6-5-17-1-3-21-20(11-17)15-34-24(21)33/h1-4,11-12,16H,5-10,13,15H2

Standard InChI Key:  DSUIUPVDQGPVGT-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: 457.49

Molecular Weight (Monoisotopic): 457.1862

AlogP: 1.13

#Rotatable Bonds: 6

Polar Surface Area: 117.24

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: 6.91

CX LogP: 1.56

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -1.57

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