ID: ALA573331

Max Phase: Preclinical

Molecular Formula: C24H44N2O5

Molecular Weight: 440.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C

Standard InChI:  InChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)23(29)26-22(19(2)3)24(30)25-18-21(28)31-4/h19,22H,5-18H2,1-4H3,(H,25,30)(H,26,29)/t22-/m0/s1

Standard InChI Key:  YTUSFCGSHYFGGR-QFIPXVFZSA-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: 440.63

Molecular Weight (Monoisotopic): 440.3250

AlogP: 4.08

#Rotatable Bonds: 19

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: -0.14

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