SID24810272

ID: ALA1325721

Chembl Id: CHEMBL1325721

PubChem CID: 16193050

Max Phase: Preclinical

Molecular Formula: C25H40N6S

Molecular Weight: 456.70

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H40N6S/c1-5-7-12-30(6-2)13-8-11-26-25(32)27-21-9-10-23-22(19-21)20(3)18-24(28-23)31-16-14-29(4)15-17-31/h9-10,18-19H,5-8,11-17H2,1-4H3,(H2,26,27,32)

Standard InChI Key:  MBKLKGGOYNYQAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1325721

   N-{3-[butyl(ethyl)amino]propyl}-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: 456.70

Molecular Weight (Monoisotopic): 456.3035

AlogP: 4.50

#Rotatable Bonds: 10

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: 7.10

CX Basic pKa: 9.76

CX LogP: 4.89

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data