SID49680178

ID: ALA1389885

Chembl Id: CHEMBL1389885

PubChem CID: 4438915

Max Phase: Preclinical

Molecular Formula: C22H34N6S

Molecular Weight: 414.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1

Standard InChI:  InChI=1S/C22H34N6S/c1-5-27(6-2)10-9-23-22(29)24-18-7-8-20-19(16-18)17(3)15-21(25-20)28-13-11-26(4)12-14-28/h7-8,15-16H,5-6,9-14H2,1-4H3,(H2,23,24,29)

Standard InChI Key:  YVXIXZFJFMGMDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1389885

   N-[2-(diethylamino)ethyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea

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: 414.62

Molecular Weight (Monoisotopic): 414.2566

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 47.00

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.97

CX Basic pKa: 8.73

CX LogP: 3.72

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.81

References

1. PubChem BioAssay data set, 

2.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data