ID: ALA2441441

Max Phase: Preclinical

Molecular Formula: C24H26N6O2

Molecular Weight: 430.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21

Standard InChI:  InChI=1S/C24H26N6O2/c31-23-8-4-20-15-19(3-7-22(20)23)9-10-28-11-13-29(14-12-28)24(32)16-18-1-5-21(6-2-18)30-17-25-26-27-30/h1-3,5-7,15,17H,4,8-14,16H2

Standard InChI Key:  VQPKBUFFFXCJLP-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: 430.51

Molecular Weight (Monoisotopic): 430.2117

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 84.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.34

CX LogP: 2.01

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.60

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