SID17403305

ID: ALA1415258

Chembl Id: CHEMBL1415258

PubChem CID: 711946

Max Phase: Preclinical

Molecular Formula: C16H17N3

Molecular Weight: 251.33

Molecule Type: Small molecule

Names and Identifiers

Synonyms: DNDI1417006 | MLS000560250|7-ethyl-2,4-dimethylbenzo[b][1,8]naphthyridin-5-amine|7-Ethyl-2,4-dimethyl-benzo[b][1,8]naphthyridin-5-ylamine|SMR000178430|7-ETHYL-2,4-DIMETHYLBENZO(B)(1,8)NAPHTHYRIDIN-5-AMINE|ChemDiv2_001781|cid_711946|CHEMBL1415258|BDBM44550|KQHCYSPQLCJYQP-UHFFFAOYSA-N|HMS1374A21|HMS2490F08|DNDI1417006|AKOS000670697|SR-01000692414|SR-01000692414-2|7-ethyl-2,4-dimethyl-5-benzo[b][1,8]naphthyridinamine|7-ethyl-2,4-dimethyl-benzo[b][1,8]naphthyridin-5-amine|(7-ethyl-2,4-dimethyl-benzoShow More⌵

Canonical SMILES:  CCc1ccc2nc3nc(C)cc(C)c3c(N)c2c1

Standard InChI:  InChI=1S/C16H17N3/c1-4-11-5-6-13-12(8-11)15(17)14-9(2)7-10(3)18-16(14)19-13/h5-8H,4H2,1-3H3,(H2,17,18,19)

Standard InChI Key:  KQHCYSPQLCJYQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1415258

   7-Ethyl-2,4-dimethylbenzo[b][1,8]naphthyridin-5-amine

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: 251.33

Molecular Weight (Monoisotopic): 251.1422

AlogP: 3.54

#Rotatable Bonds: 1

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.84

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -0.95

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)