ID: ALA5199972

Max Phase: Preclinical

Molecular Formula: C26H23ClN4O7

Molecular Weight: 538.94

Representations

Canonical SMILES:  COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3O)c(=O)c3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C26H23ClN4O7/c1-37-21-12-22(38-2)18(11-16(21)27)29-23(33)13-30-19-9-5-3-7-15(19)25(35)31(26(30)36)14-24(34)28-17-8-4-6-10-20(17)32/h3-12,32H,13-14H2,1-2H3,(H,28,34)(H,29,33)

Standard InChI Key:  CCJDAJDMXOTKLL-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: 538.94

Molecular Weight (Monoisotopic): 538.1255

AlogP: 2.82

#Rotatable Bonds: 8

Polar Surface Area: 140.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.77

CX Basic pKa:

CX LogP: 2.64

CX LogD: 2.63

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.26

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