ID: ALA3322506

Max Phase: Preclinical

Molecular Formula: C24H22N2O7S

Molecular Weight: 482.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)O)c(S(=O)(=O)NCCCCN2C(=O)c3cccc4cccc(c34)C2=O)c1

Standard InChI:  InChI=1S/C24H22N2O7S/c1-33-16-10-11-17(24(29)30)20(14-16)34(31,32)25-12-2-3-13-26-22(27)18-8-4-6-15-7-5-9-19(21(15)18)23(26)28/h4-11,14,25H,2-3,12-13H2,1H3,(H,29,30)

Standard InChI Key:  MJULFSCCMJPKCQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.51

Molecular Weight (Monoisotopic): 482.1148

AlogP: 2.90

#Rotatable Bonds: 9

Polar Surface Area: 130.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.47

CX Basic pKa:

CX LogP: 2.62

CX LogD: -0.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.99

References

1. Patil R, Fells JI, Szabó E, Lim KG, Norman DD, Balogh A, Patil S, Strobos J, Miller DD, Tigyi GJ..  (2014)  Design and synthesis of sulfamoyl benzoic acid analogues with subnanomolar agonist activity specific to the LPA2 receptor.,  57  (16): [PMID:25100502] [10.1021/jm5007116]

Source

Source(1):

• Scientific Literature