ID: ALA4783519

Max Phase: Preclinical

Molecular Formula: C23H20N4O4

Molecular Weight: 416.44

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cc(-n2cc(-c3ccc(-c4cc(OC)ccc4OC)cc3)nn2)ccn1

Standard InChI:  InChI=1S/C23H20N4O4/c1-29-18-8-9-22(30-2)19(13-18)15-4-6-16(7-5-15)21-14-27(26-25-21)17-10-11-24-20(12-17)23(28)31-3/h4-14H,1-3H3

Standard InChI Key:  LJMOYLLJOFPLDB-UHFFFAOYSA-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: 416.44

Molecular Weight (Monoisotopic): 416.1485

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 88.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.13

References

1. Serafini M,Cordero-Sanchez C,Di Paola R,Bhela IP,Aprile S,Purghè B,Fusco R,Cuzzocrea S,Genazzani AA,Riva B,Pirali T.  (2020)  Store-Operated Calcium Entry as a Therapeutic Target in Acute Pancreatitis: Discovery and Development of Drug-Like SOCE Inhibitors.,  63  (23): [PMID:33253576] [10.1021/acs.jmedchem.0c01305]

Source

Source(1):

• Scientific Literature