ID: ALA574725

Max Phase: Preclinical

Molecular Formula: C21H39NO4

Molecular Weight: 369.55

Molecule Type: Small molecule

Representations

Synonyms (1): AX-006
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CO

Standard InChI:  InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20(25)21(26)22-17-14-15-19(24)18-23/h23H,2-18H2,1H3,(H,22,26)

Standard InChI Key:  JVJFDPHNZMYFII-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: 369.55

Molecular Weight (Monoisotopic): 369.2879

AlogP: 4.10

#Rotatable Bonds: 19

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.27

CX Basic pKa:

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 0.39

References

1. Barbayianni E, Stephens D, Grkovich A, Magrioti V, Hsu YH, Dolatzas P, Kalogiannidis D, Dennis EA, Kokotos G..  (2009)  2-Oxoamide inhibitors of phospholipase A2 activity and cellular arachidonate release based on dipeptides and pseudodipeptides.,  17  (13): [PMID:19443224] [10.1016/j.bmc.2009.03.069]

Source

Source(1):

• Scientific Literature