ID: ALA2441409

Max Phase: Preclinical

Molecular Formula: C23H23FN6O3

Molecular Weight: 450.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H23FN6O3/c24-20-12-17(2-4-21(20)30-15-25-26-27-30)13-22(31)29-9-7-28(8-10-29)6-5-16-1-3-19-18(11-16)14-33-23(19)32/h1-4,11-12,15H,5-10,13-14H2

Standard InChI Key:  QWNYBZNKNGRQMW-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: 450.47

Molecular Weight (Monoisotopic): 450.1816

AlogP: 1.40

#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:

CX Basic pKa: 6.91

CX LogP: 1.85

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.70

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