TCMDC-134147

ID: ALA587029

Chembl Id: CHEMBL587029

PubChem CID: 44526805

Max Phase: Preclinical

Molecular Formula: C20H20ClN5

Molecular Weight: 365.87

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-134147 | TCMDC-134147 | TCMDC-134147|CHEMBL587029|BDBM50315776|1-(3-(5-chloro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl)-N,N-dimethylmethanamine

Canonical SMILES:  CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1

Standard InChI:  InChI=1S/C20H20ClN5/c1-25(2)11-13-5-4-6-14(7-13)18-8-16-19(15-9-23-26(3)12-15)17(21)10-22-20(16)24-18/h4-10,12H,11H2,1-3H3,(H,22,24)

Standard InChI Key:  ULOLUGXMKLIZGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA587029

   1-(3-(5-chloro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl)-N,N-dimethylmethanamine

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: 365.87

Molecular Weight (Monoisotopic): 365.1407

AlogP: 4.35

#Rotatable Bonds: 4

Polar Surface Area: 49.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: 9.01

CX LogP: 3.41

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.51

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. Medina JR, Grant SW, Axten JM, Miller WH, Donatelli CA, Hardwicke MA, Oleykowski CA, Liao Q, Plant R, Xiang H..  (2010)  Discovery of a new series of Aurora inhibitors through truncation of GSK1070916.,  20  (8): [PMID:20335034] [10.1016/j.bmcl.2010.02.091]

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

4. PubChem BioAssay data set, 

Source

Source(4):

• Scientific Literature
• GSK Malaria Screening
• PubChem BioAssays
• St Jude Leishmania Screening