ID: ALA4091887

Max Phase: Preclinical

Molecular Formula: C22H18Cl2F2N2O7S3

Molecular Weight: 627.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1cc(N(S(=O)(=O)c2cccc(F)c2)S(=O)(=O)c2cccc(F)c2)c(Cl)cc1Cl)N1CCOCC1

Standard InChI:  InChI=1S/C22H18Cl2F2N2O7S3/c23-19-13-20(24)22(38(33,34)27-7-9-35-10-8-27)14-21(19)28(36(29,30)17-5-1-3-15(25)11-17)37(31,32)18-6-2-4-16(26)12-18/h1-6,11-14H,7-10H2

Standard InChI Key:  UZLNSHZZJBQADE-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: 627.50

Molecular Weight (Monoisotopic): 625.9621

AlogP: 3.88

#Rotatable Bonds: 7

Polar Surface Area: 118.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.62

References

1. Banerjee S, Norman DD, Lee SC, Parrill AL, Pham TC, Baker DL, Tigyi GJ, Miller DD..  (2017)  Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells.,  60  (4): [PMID:28112925] [10.1021/acs.jmedchem.6b01270]

Source

Source(1):

• Scientific Literature