ID: ALA2441435

Max Phase: Preclinical

Molecular Formula: C22H23N7O

Molecular Weight: 401.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1

Standard InChI:  InChI=1S/C22H23N7O/c23-16-20-3-1-2-18(14-20)8-9-27-10-12-28(13-11-27)22(30)15-19-4-6-21(7-5-19)29-17-24-25-26-29/h1-7,14,17H,8-13,15H2

Standard InChI Key:  PWPQHTHIFAKRKV-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: 401.47

Molecular Weight (Monoisotopic): 401.1964

AlogP: 1.46

#Rotatable Bonds: 6

Polar Surface Area: 90.94

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: 6.90

CX LogP: 2.01

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -2.37

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