ID: ALA5200959

Max Phase: Preclinical

Molecular Formula: C27H25ClN4O7

Molecular Weight: 552.97

Representations

Canonical SMILES:  COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C27H25ClN4O7/c1-37-21-11-7-5-9-18(21)29-25(34)15-32-26(35)16-8-4-6-10-20(16)31(27(32)36)14-24(33)30-19-12-17(28)22(38-2)13-23(19)39-3/h4-13H,14-15H2,1-3H3,(H,29,34)(H,30,33)

Standard InChI Key:  KZTLYWHETNSNMZ-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: 552.97

Molecular Weight (Monoisotopic): 552.1412

AlogP: 3.12

#Rotatable Bonds: 9

Polar Surface Area: 129.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.79

CX Basic pKa:

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.38

References

1. Luo Z, Liu H, Yu Y, Gropler RJ, Klein RS, Tu Z..  (2022)  Synthesis and evaluation of highly selective quinazoline-2,4-dione ligands for sphingosine-1-phosphate receptor 2.,  13  (2.0): [PMID:35308025] [10.1039/d1md00357g]

Source

Source(1):

• Scientific Literature