ID: ALA118409

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Representations

Synonyms (1): Isonicotinic Acid Hexyl Ester
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCOC(=O)c1ccncc1

Standard InChI:  InChI=1S/C12H17NO2/c1-2-3-4-5-10-15-12(14)11-6-8-13-9-7-11/h6-9H,2-5,10H2,1H3

Standard InChI Key:  MKYNICZKXITARB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 2.82

#Rotatable Bonds: 6

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: 2.97

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.53

Np Likeness Score: -0.36

References

1. Boruwa J, Kalita B, Barua NC, Borah JC, Mazumder S, Thakur D, Gogoi DK, Bora TC..  (2004)  Synthesis, absolute stereochemistry and molecular design of the new antifungal and antibacterial antibiotic produced by Streptomyces sp.201.,  14  (13): [PMID:15177476] [10.1016/j.bmcl.2004.04.025]

2. Teulon DA, Davidson MM, Hedderley DI, James DE, Fletcher CD, Larsen L, Green VC, Perry NB..  (2007)  4-pyridyl carbonyl and related compounds as thrips lures: effectiveness for onion thrips and new zealand flower thrips in field experiments.,  55  (15): [PMID:17602496] [10.1021/jf070389a]

3. 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