ID: ALA4102018

Max Phase: Preclinical

Molecular Formula: C24H27N5O2

Molecular Weight: 417.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCn1c2ccccc2c2nc3ccccc3nc21)NCCN1CCOCC1

Standard InChI:  InChI=1S/C24H27N5O2/c30-22(25-11-13-28-14-16-31-17-15-28)10-5-12-29-21-9-4-1-6-18(21)23-24(29)27-20-8-3-2-7-19(20)26-23/h1-4,6-9H,5,10-17H2,(H,25,30)

Standard InChI Key:  TYTIWJWJEDDXNF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.51

Molecular Weight (Monoisotopic): 417.2165

AlogP: 2.97

#Rotatable Bonds: 7

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.22

CX LogP: 2.61

CX LogD: 2.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.49

References

1. Klimenko K, Lyakhov S, Shibinskaya M, Karpenko A, Marcou G, Horvath D, Zenkova M, Goncharova E, Amirkhanov R, Krysko A, Andronati S, Levandovskiy I, Polishchuk P, Kuz'min V, Varnek A..  (2017)  Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents.,  27  (16): [PMID:28666733] [10.1016/j.bmcl.2017.06.035]

Source

Source(1):

• Scientific Literature