ID: ALA4877972

Max Phase: Preclinical

Molecular Formula: C22H28N8O3

Molecular Weight: 452.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1nc2cc(-c3nn(CCCCCCCCCC(=O)NO)c4ncnc(N)c34)ccc2o1

Standard InChI:  InChI=1S/C22H28N8O3/c23-20-18-19(14-9-10-16-15(12-14)27-22(24)33-16)28-30(21(18)26-13-25-20)11-7-5-3-1-2-4-6-8-17(31)29-32/h9-10,12-13,32H,1-8,11H2,(H2,24,27)(H,29,31)(H2,23,25,26)

Standard InChI Key:  AYNPRJDZKCDHDH-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: 452.52

Molecular Weight (Monoisotopic): 452.2284

AlogP: 3.43

#Rotatable Bonds: 11

Polar Surface Area: 171.00

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 3.76

CX LogP: 2.73

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -0.77

References

1. Zhai S, Zhang H, Chen R, Wu J, Ai D, Tao S, Cai Y, Zhang JQ, Wang L..  (2021)  Design, synthesis and biological evaluation of novel hybrids targeting mTOR and HDACs for potential treatment of hepatocellular carcinoma.,  225  [PMID:34509167] [10.1016/j.ejmech.2021.113824]

Source

Source(1):

• Scientific Literature