N-(4-(4-ethylpiperazin-1-yl)phenyl)benzo[g]quinolin-4-amine

ID: ALA494487

Chembl Id: CHEMBL494487

Cas Number: 115618-99-0

PubChem CID: 159481

Max Phase: Preclinical

Molecular Formula: C25H26N4

Molecular Weight: 382.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2)CC1

Standard InChI:  InChI=1S/C25H26N4/c1-2-28-13-15-29(16-14-28)22-9-7-21(8-10-22)27-24-11-12-26-25-18-20-6-4-3-5-19(20)17-23(24)25/h3-12,17-18H,2,13-16H2,1H3,(H,26,27)

Standard InChI Key:  FGVVQTVRBTWGJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA494487

   n-[4-(4-Ethylpiperazin-1-yl)phenyl]benzo[g]quinolin-4-amine

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

Calculated Properties

Molecular Weight: 382.51

Molecular Weight (Monoisotopic): 382.2157

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 31.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 4.87

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.37

References

1. Ciustea M, Silverman JE, Druck Shudofsky AM, Ricciardi RP..  (2008)  Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening.,  51  (20): [PMID:18808105] [10.1021/jm800366g]

2. Silber BM, Gever JR, Li Z, Gallardo-Godoy A, Renslo AR, Widjaja K, Irwin JJ, Rao S, Jacobson MP, Ghaemmaghami S, Prusiner SB..  (2013)  Antiprion compounds that reduce PrP(Sc) levels in dividing and stationary-phase cells.,  21  (24): [PMID:24183589] [10.1016/j.bmc.2013.09.022]

3.  (2015)  Therapeutic compounds for blocking DNA synthesis of POX viruses, 

Source

Source(2):

• Scientific Literature
• BindingDB Database