ID: ALA5275657

Max Phase: Preclinical

Molecular Formula: C20H32N6S2

Molecular Weight: 420.65

Representations

Canonical SMILES:  Cn1cnc2nc(SCCN3CCCCC3)nc(SCCN3CCCCC3)c21

Standard InChI:  InChI=1S/C20H32N6S2/c1-24-16-21-18-17(24)19(27-14-12-25-8-4-2-5-9-25)23-20(22-18)28-15-13-26-10-6-3-7-11-26/h16H,2-15H2,1H3

Standard InChI Key:  BJGZAUKKWZLQJB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 420.65

Molecular Weight (Monoisotopic): 420.2130

AlogP: 3.52

#Rotatable Bonds: 8

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 3.63

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.23

References

1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI..  (2018)  Recent advancement of piperidine moiety in treatment of cancer- A review.,  157  [PMID:30114660] [10.1016/j.ejmech.2018.08.017]

Source

Source(1):

• Scientific Literature