ID: ALA4743623

Max Phase: Preclinical

Molecular Formula: C18H10ClNO6S2

Molecular Weight: 435.87

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)s1)c(O)c2O

Standard InChI:  InChI=1S/C18H10ClNO6S2/c19-12-5-6-13(27-12)28(25,26)20-11-7-10-14(18(24)17(11)23)16(22)9-4-2-1-3-8(9)15(10)21/h1-7,20,23-24H

Standard InChI Key:  FYPYYQQZRZZMIH-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: 435.87

Molecular Weight (Monoisotopic): 434.9638

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 120.77

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.63

CX Basic pKa:

CX LogP: 4.82

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.67

References

1. Huang K,Jiang L,Liang R,Li H,Ruan X,Shan C,Ye D,Zhou L.  (2019)  Synthesis and biological evaluation of anthraquinone derivatives as allosteric phosphoglycerate mutase 1 inhibitors for cancer treatment.,  168  [PMID:30798052] [10.1016/j.ejmech.2019.01.085]

Source

Source(1):

• Scientific Literature