N,N'-(3,3'-(piperazine-1,4-diyl)bis(propane-3,1-diyl))dithieno[3,2-c]quinolin-4-amine

ID: ALA4470929

Chembl Id: CHEMBL4470929

PubChem CID: 11571227

Max Phase: Preclinical

Molecular Formula: C32H34N6S2

Molecular Weight: 566.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)nc(NCCCN1CCN(CCCNc3nc4ccccc4c4sccc34)CC1)c1ccsc12

Standard InChI:  InChI=1S/C32H34N6S2/c1-3-9-27-23(7-1)29-25(11-21-39-29)31(35-27)33-13-5-15-37-17-19-38(20-18-37)16-6-14-34-32-26-12-22-40-30(26)24-8-2-4-10-28(24)36-32/h1-4,7-12,21-22H,5-6,13-20H2,(H,33,35)(H,34,36)

Standard InChI Key:  WSAYIDGGABNHLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470929

   N-[3-[4-[3-(thieno[3,2-c]quinolin-4-ylamino)propyl]piperazin-1-yl]propyl]thieno[3,2-c]quinolin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 566.80

Molecular Weight (Monoisotopic): 566.2286

AlogP: 7.13

#Rotatable Bonds: 10

Polar Surface Area: 56.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 5.96

CX LogD: 5.15

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.01

References

1. Chu XM, Wang C, Liu W, Liang LL, Gong KK, Zhao CY, Sun KL..  (2019)  Quinoline and quinolone dimers and their biological activities: An overview.,  161  [PMID:30343191] [10.1016/j.ejmech.2018.10.035]

Source

Source(1):

• Scientific Literature