ID: ALA5178548

Max Phase: Preclinical

Molecular Formula: C20H17N3O5

Molecular Weight: 379.37

Representations

Canonical SMILES:  O=C1CCC(C(=O)Nc2ccc(-c3onc4ccc(C(=O)O)cc34)cc2)CN1

Standard InChI:  InChI=1S/C20H17N3O5/c24-17-8-4-13(10-21-17)19(25)22-14-5-1-11(2-6-14)18-15-9-12(20(26)27)3-7-16(15)23-28-18/h1-3,5-7,9,13H,4,8,10H2,(H,21,24)(H,22,25)(H,26,27)

Standard InChI Key:  RGPILQZRDRJTRK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 379.37

Molecular Weight (Monoisotopic): 379.1168

AlogP: 2.66

#Rotatable Bonds: 4

Polar Surface Area: 121.53

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 1.64

CX LogD: -1.69

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.04

References

1. Zhou Y, Mukherjee S, Huang D, Chakraborty M, Gu C, Zong G, Stashko MA, Pearce KH, Shears SB, Chakraborty A, Wang H, Wang X..  (2022)  Development of Novel IP6K Inhibitors for the Treatment of Obesity and Obesity-Induced Metabolic Dysfunctions.,  65  (9.0): [PMID:35467861] [10.1021/acs.jmedchem.2c00220]

Source

Source(1):

• Scientific Literature