TCMDC-139749

ID: ALA535544

Chembl Id: CHEMBL535544

PubChem CID: 44533921

Max Phase: Preclinical

Molecular Formula: C21H19N5O

Molecular Weight: 357.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139749 | TCMDC-139749 | TCMDC-139749|CHEMBL535544

Canonical SMILES:  CN(C)c1ccnc2ccc(NC(=O)Nc3ccnc4ccccc34)cc12

Standard InChI:  InChI=1S/C21H19N5O/c1-26(2)20-10-12-23-18-8-7-14(13-16(18)20)24-21(27)25-19-9-11-22-17-6-4-3-5-15(17)19/h3-13H,1-2H3,(H2,22,24,25,27)

Standard InChI Key:  LQVPWVYJSKMJRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA535544

   1-[4-(Dimethylamino)quinolin-6-yl]-3-quinolin-4-ylurea

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: 357.42

Molecular Weight (Monoisotopic): 357.1590

AlogP: 4.49

#Rotatable Bonds: 3

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.10

CX Basic pKa: 8.05

CX LogP: 3.54

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -1.47

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(2):

• GSK Malaria Screening
• St Jude Leishmania Screening