SID49644654

ID: ALA1573779

Chembl Id: CHEMBL1573779

PubChem CID: 3176073

Max Phase: Preclinical

Molecular Formula: C24H37N5O3S

Molecular Weight: 475.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCCCN(C)C

Standard InChI:  InChI=1S/C24H37N5O3S/c1-5-28(6-2)11-8-12-29(24(33)25-9-7-10-27(3)4)16-19-13-18-14-21-22(32-17-31-21)15-20(18)26-23(19)30/h13-15H,5-12,16-17H2,1-4H3,(H,25,33)(H,26,30)

Standard InChI Key:  AJEHNNVDEZAAHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1573779

   1-(3-Diethylamino-propyl)-3-(3-dimethylamino-propyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-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: 475.66

Molecular Weight (Monoisotopic): 475.2617

AlogP: 3.44

#Rotatable Bonds: 12

Polar Surface Area: 73.66

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.45

CX Basic pKa: 13.60

CX LogP: 3.96

CX LogD: 0.64

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: -0.81

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