ID: ALA5283342

Max Phase: Preclinical

Molecular Formula: C17H32O2

Molecular Weight: 268.44

Representations

Canonical SMILES:  CC(C)CCCC/C=C\CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C17H32O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h4,6,16H,3,5,7-15H2,1-2H3,(H,18,19)/b6-4-

Standard InChI Key:  CDQFEMZFLZBHOU-XQRVVYSFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 268.44

Molecular Weight (Monoisotopic): 268.2402

AlogP: 5.57

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa:

CX LogP: 6.18

CX LogD: 3.80

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: 1.07

References

1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S..  (2020)  FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors.,  208  [PMID:32883635] [10.1016/j.ejmech.2020.112757]

Source

Source(1):

• Scientific Literature