SID24807349

ID: ALA1503190

Chembl Id: CHEMBL1503190

PubChem CID: 2296326

Max Phase: Preclinical

Molecular Formula: C21H30N4O2

Molecular Weight: 370.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: DNDI1417722 | MLS000707382|SMR000288847|CHEMBL1503190|BDBM80716|cid_2296326|HMS2763M03|DNDI1417722|AKOS000541430|SR-01000498283|SR-01000498283-1|4-[2-(diethylamino)ethylamino]-2-methyl-8-piperidino-quinoline-5,6-quinone|4-[2-(diethylamino)ethylamino]-2-methyl-8-(1-piperidinyl)quinoline-5,6-dione|4-[2-(diethylamino)ethylamino]-2-methyl-8-piperidin-1-yl-quinoline-5,6-dione|4-[2-(diethylamino)ethylamino]-2-methyl-8-piperidin-1-ylquinoline-5,6-dione

Canonical SMILES:  CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1

Standard InChI:  InChI=1S/C21H30N4O2/c1-4-24(5-2)12-9-22-16-13-15(3)23-20-17(25-10-7-6-8-11-25)14-18(26)21(27)19(16)20/h13-14H,4-12H2,1-3H3,(H,22,23)

Standard InChI Key:  DHOKHBXNKDRFNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1503190

   4-[2-(Diethylamino)ethylamino]-2-methyl-8-piperidino-quinoline-5,6-quinone

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: 370.50

Molecular Weight (Monoisotopic): 370.2369

AlogP: 2.74

#Rotatable Bonds: 7

Polar Surface Area: 65.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.44

CX LogP: 2.64

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

2. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data,  [10.6019/CHEMBL2094269]

Source

Source(2):

• PubChem BioAssays
• Drugs for Neglected Diseases Initiative (DNDi)