GNF-Pf-4029

ID: ALA596633

Chembl Id: CHEMBL596633

PubChem CID: 16007418

Max Phase: Preclinical

Molecular Formula: C21H27ClN4OS

Molecular Weight: 418.99

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-4029 | GNF-Pf-4029|MLS001199341|SMR000560358|N-{2-[butyl(ethyl)amino]ethyl}-3-(4-chlorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide|CHEMBL596633|SCHEMBL18282630|BDBM51915|cid_16007418|HMS1826C01|AKOS001818945|NCGC00108995-01|VU0483565-1|C509-0113|N-[2-[butyl(ethyl)amino]ethyl]-3-(4-chlorophenyl)-1-methyl-5-thieno[2,3-c]pyrazolecarboxamide|N-[2-[butyl(ethyl)amino]ethyl]-3-(4-chlorophenyl)-1-methyl-thieno[2,3-c]pyrazole-5-carboxamide|N-[2-[butyl(ethyl)amino]ethyl]-3-(4-chlorophenShow More⌵

Canonical SMILES:  CCCCN(CC)CCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1

Standard InChI:  InChI=1S/C21H27ClN4OS/c1-4-6-12-26(5-2)13-11-23-20(27)18-14-17-19(24-25(3)21(17)28-18)15-7-9-16(22)10-8-15/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,27)

Standard InChI Key:  CACIZLNNSQIMRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA596633

   N-{2-[butyl(ethyl)amino]ethyl}-3-(4-chlorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

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: 418.99

Molecular Weight (Monoisotopic): 418.1594

AlogP: 4.81

#Rotatable Bonds: 9

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 9.26

CX LogP: 5.10

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -2.10

References

1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA..  (2008)  In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen.,  105  (26): [PMID:18579783] [10.1073/pnas.0802982105]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(3):

• Novartis Malaria Screening
• PubChem BioAssays
• Patent Bioactivity Data