4-chloro-N-(2-(dimethylamino)ethyl)-N-(furan-2-ylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide

ID: ALA523375

Chembl Id: CHEMBL523375

PubChem CID: 6622738

Max Phase: Preclinical

Molecular Formula: C22H22ClN3O2S

Molecular Weight: 427.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(Cl)c3cc(C(=O)N(CCN(C)C)Cc4ccco4)sc3c2c1

Standard InChI:  InChI=1S/C22H22ClN3O2S/c1-14-6-7-18-16(11-14)20-17(21(23)24-18)12-19(29-20)22(27)26(9-8-25(2)3)13-15-5-4-10-28-15/h4-7,10-12H,8-9,13H2,1-3H3

Standard InChI Key:  GZVKFJBGMUZJMD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA523375

   4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-furylmethyl)-8-methylthieno[3,2-c]quinoline-2-carboxamide

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: 427.96

Molecular Weight (Monoisotopic): 427.1121

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: 4.58

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -2.00

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. PubChem BioAssay data set, 

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

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• BindingDB Database