ID: ALA4798571

Max Phase: Preclinical

Molecular Formula: C25H31ClN2O7

Molecular Weight: 470.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCOc1ccc(-c2cc(=O)c3c(O)cc(OCCCCCC(=O)NO)cc3o2)cc1.Cl

Standard InChI:  InChI=1S/C25H30N2O7.ClH/c1-27(2)11-13-33-18-9-7-17(8-10-18)22-16-21(29)25-20(28)14-19(15-23(25)34-22)32-12-5-3-4-6-24(30)26-31;/h7-10,14-16,28,31H,3-6,11-13H2,1-2H3,(H,26,30);1H

Standard InChI Key:  HDHBTUFDSFLMOP-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: 470.52

Molecular Weight (Monoisotopic): 470.2053

AlogP: 3.55

#Rotatable Bonds: 12

Polar Surface Area: 121.47

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.33

CX Basic pKa: 8.54

CX LogP: 1.86

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 0.27

References

1. Wei M,Xie M,Zhang Z,Wei Y,Zhang J,Pan H,Li B,Wang J,Song Y,Chong C,Zhao R,Wang J,Yu L,Yang G,Yang C.  (2020)  Design and synthesis of novel Flavone-based histone deacetylase inhibitors antagonizing activation of STAT3 in breast cancer.,  206  [PMID:32823005] [10.1016/j.ejmech.2020.112677]

Source

Source(1):

• Scientific Literature