ID: ALA4103863

Max Phase: Preclinical

Molecular Formula: C21H23N3O4

Molecular Weight: 381.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1

Standard InChI:  InChI=1S/C21H23N3O4/c1-28-18(25)14-23-10-8-22(9-11-23)12-13-24-20(26)16-6-2-4-15-5-3-7-17(19(15)16)21(24)27/h2-7H,8-14H2,1H3

Standard InChI Key:  MSWOFRWGZLXOAO-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: 381.43

Molecular Weight (Monoisotopic): 381.1689

AlogP: 1.23

#Rotatable Bonds: 5

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.60

CX LogP: 1.40

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.04

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