ID: ALA4793513

Max Phase: Preclinical

Molecular Formula: C27H26N2O6S

Molecular Weight: 506.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1CC(C)CN(c2ccc(S(=O)(=O)Nc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)cc2)C1

Standard InChI:  InChI=1S/C27H26N2O6S/c1-15-11-16(2)14-29(13-15)17-7-9-18(10-8-17)36(34,35)28-22-12-21-23(27(33)26(22)32)25(31)20-6-4-3-5-19(20)24(21)30/h3-10,12,15-16,28,32-33H,11,13-14H2,1-2H3

Standard InChI Key:  NRUALLVHYWJHHL-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: 506.58

Molecular Weight (Monoisotopic): 506.1512

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 124.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.91

CX Basic pKa: 3.33

CX LogP: 5.79

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.43

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