SID49667183

ID: ALA1452227

Chembl Id: CHEMBL1452227

PubChem CID: 5338754

Max Phase: Preclinical

Molecular Formula: C15H14N2O2

Molecular Weight: 254.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: DNDI1417013 | MLS001196748|SMR000555889|N'-[(2-methylbenzoyl)oxy]benzenecarboximidamide|[(Z)-[amino(phenyl)methylidene]amino] 2-methylbenzoate|CHEMBL1452227|cid_5338754|BDBM114797|HMS2851K03|CCG-6479|DNDI1417013|AKOS001639162|BIM-0018306.P001|[(Z)-[azanyl(phenyl)methylidene]amino] 2-methylbenzoate|2-methylbenzoic acid [(Z)-[amino(phenyl)methylene]amino] ester|2-methylbenzoic acid [(Z)-[amino(phenyl)methylidene]amino] ester

Canonical SMILES:  Cc1ccccc1C(=O)O/N=C(\N)c1ccccc1

Standard InChI:  InChI=1S/C15H14N2O2/c1-11-7-5-6-10-13(11)15(18)19-17-14(16)12-8-3-2-4-9-12/h2-10H,1H3,(H2,16,17)

Standard InChI Key:  RLLIUBHOTCUQQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1452227

   N'-[(2-methylbenzoyl)oxy]benzenecarboximidamide

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: 254.29

Molecular Weight (Monoisotopic): 254.1055

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.80

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.40

Np Likeness Score: -1.15

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)