ID: ALA573332

Max Phase: Preclinical

Molecular Formula: C23H43NO4

Molecular Weight: 397.60

Molecule Type: Small molecule

Representations

Synonyms (1): AX-048
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C23H43NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22(26)23(27)24-19-16-17-21(25)20-28-4-2/h3-20H2,1-2H3,(H,24,27)

Standard InChI Key:  PGHVBLIRCHESKV-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: 397.60

Molecular Weight (Monoisotopic): 397.3192

AlogP: 5.15

#Rotatable Bonds: 21

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa:

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.21

Np Likeness Score: -0.01

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