ID: ALA1256584

Max Phase: Preclinical

Molecular Formula: C18H34O3

Molecular Weight: 298.47

Molecule Type: Small molecule

Representations

Synonyms (1): Paleic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,17,19H,2,4,6-16H2,1H3,(H,20,21)/b5-3-/t17-/m1/s1

Standard InChI Key:  UTLBSLGWELAEAY-MAVJXHJTSA-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: 298.47

Molecular Weight (Monoisotopic): 298.2508

AlogP: 5.08

#Rotatable Bonds: 15

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa:

CX LogP: 5.40

CX LogD: 3.02

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.33

Np Likeness Score: 1.26

References

1. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y..  (2010)  The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives.,  20  (19): [PMID:20728353] [10.1016/j.bmcl.2010.07.115]

2. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y..  (2010)  The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives.,  20  (19): [PMID:20728353] [10.1016/j.bmcl.2010.07.115]

Source

Source(1):

• Scientific Literature