4-chloro-N-(3-(pyrrolidin-1-yl)propyl)thieno[3,2-c]quinoline-2-carboxamide

ID: ALA494474

Chembl Id: CHEMBL494474

PubChem CID: 6622499

Max Phase: Preclinical

Molecular Formula: C19H20ClN3OS

Molecular Weight: 373.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCN1CCCC1)c1cc2c(Cl)nc3ccccc3c2s1

Standard InChI:  InChI=1S/C19H20ClN3OS/c20-18-14-12-16(19(24)21-8-5-11-23-9-3-4-10-23)25-17(14)13-6-1-2-7-15(13)22-18/h1-2,6-7,12H,3-5,8-11H2,(H,21,24)

Standard InChI Key:  DIFKFIKRWZMOHH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA494474

   4-chloro-N-(3-pyrrolidin-1-ylpropyl)thieno[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: 373.91

Molecular Weight (Monoisotopic): 373.1016

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 3.52

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.88

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