ID: ALA4451354

Max Phase: Preclinical

Molecular Formula: C24H25N7O2

Molecular Weight: 443.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(C#N)cccc1[C@@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C[C@H]2CO1

Standard InChI:  InChI=1S/C24H25N7O2/c1-17-19(12-25)3-2-4-22(17)23-14-29-9-10-30(13-21(29)15-33-23)24(32)11-18-5-7-20(8-6-18)31-16-26-27-28-31/h2-8,16,21,23H,9-11,13-15H2,1H3/t21-,23-/m0/s1

Standard InChI Key:  VRAKMPVBHWYNGD-GMAHTHKFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 443.51

Molecular Weight (Monoisotopic): 443.2070

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 100.17

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: 5.18

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -2.01

References

1. Aretz CD, Vadukoot AK, Hopkins CR..  (2019)  Discovery of Small Molecule Renal Outer Medullary Potassium (ROMK) Channel Inhibitors: A Brief History of Medicinal Chemistry Approaches To Develop Novel Diuretic Therapeutics.,  62  (19): [PMID:31034224] [10.1021/acs.jmedchem.8b01891]

Source

Source(1):

• Scientific Literature