ID: ALA4846560

Max Phase: Preclinical

Molecular Formula: C19H22N8O3

Molecular Weight: 410.44

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H22N8O3/c20-17-15-16(11-6-7-13-12(9-11)24-19(21)30-13)25-27(18(15)23-10-22-17)8-4-2-1-3-5-14(28)26-29/h6-7,9-10,29H,1-5,8H2,(H2,21,24)(H,26,28)(H2,20,22,23)

Standard InChI Key:  FKVKATMLAUBQFC-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: 410.44

Molecular Weight (Monoisotopic): 410.1815

AlogP: 2.25

#Rotatable Bonds: 8

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: 1.39

CX LogD: 1.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.19

Np Likeness Score: -0.85

References

1. Zhang M, Wei W, Peng C, Ma X, He X, Zhang H, Zhou M..  (2021)  Discovery of novel pyrazolopyrimidine derivatives as potent mTOR/HDAC bi-functional inhibitors via pharmacophore-merging strategy.,  49  [PMID:34314844] [10.1016/j.bmcl.2021.128286]

2. 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