2-methyl heptyl isonicotinate

ID: ALA116320

Chembl Id: CHEMBL116320

PubChem CID: 9856112

Max Phase: Preclinical

Molecular Formula: C14H21NO2

Molecular Weight: 235.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(C)COC(=O)c1ccncc1

Standard InChI:  InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3

Standard InChI Key:  SJGJCJLSSXJWOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA116320

   2-METHYL HEPTYL ISONICOTINATE

Molecule Features

Natural Product: Yes

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: 235.33

Molecular Weight (Monoisotopic): 235.1572

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.43

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 0.13

References

1. Singh SP, Konwar BK, Bezbaruah RL, Bora TC.  (2013)  Molecular docking and in silico studies on analogues of 2-methylheptyl isonicotinate with DHDPS enzyme of Mycobacterium tuberculosis,  22  (10): [10.1007/s00044-013-0488-5]

Source

Source(1):

• Scientific Literature