ID: ALA2441415

Max Phase: Preclinical

Molecular Formula: C26H28N6O3

Molecular Weight: 472.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21

Standard InChI:  InChI=1S/C26H28N6O3/c33-25(14-20-4-5-22(32-17-27-28-29-32)15-24(20)19-2-3-19)31-11-9-30(10-12-31)8-7-18-1-6-23-21(13-18)16-35-26(23)34/h1,4-6,13,15,17,19H,2-3,7-12,14,16H2

Standard InChI Key:  VHNOBVZYSXQXNE-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: 472.55

Molecular Weight (Monoisotopic): 472.2223

AlogP: 2.14

#Rotatable Bonds: 7

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:

CX Basic pKa: 6.92

CX LogP: 2.49

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.33

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