ID: ALA4752163

Max Phase: Preclinical

Molecular Formula: C24H21NO6S

Molecular Weight: 451.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1

Standard InChI:  InChI=1S/C24H21NO6S/c1-24(2,3)13-8-10-14(11-9-13)32(30,31)25-18-12-17-19(23(29)22(18)28)21(27)16-7-5-4-6-15(16)20(17)26/h4-12,25,28-29H,1-3H3

Standard InChI Key:  NTTXXOHARUZLKV-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: 451.50

Molecular Weight (Monoisotopic): 451.1090

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 120.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.70

CX Basic pKa:

CX LogP: 5.64

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.34

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