ID: ALA2172339

Max Phase: Preclinical

Molecular Formula: C38H47FN3O8PS

Molecular Weight: 755.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(F)CCCCCCCCCC(=O)NCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1

Standard InChI:  InChI=1S/C38H47FN3O8PS/c1-2-49-51(39,48)22-12-7-5-3-4-6-9-13-35(45)40-20-10-8-11-21-41-38(52)42-26-14-17-29(32(23-26)37(46)47)36-30-18-15-27(43)24-33(30)50-34-25-28(44)16-19-31(34)36/h14-19,23-25,43H,2-13,20-22H2,1H3,(H,40,45)(H,46,47)(H2,41,42,52)

Standard InChI Key:  VPWMCMFURNHFAB-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: 755.85

Molecular Weight (Monoisotopic): 755.2806

AlogP: 8.86

#Rotatable Bonds: 21

Polar Surface Area: 167.20

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.57

CX Basic pKa: 2.82

CX LogP: 5.90

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.02

Np Likeness Score: -0.23

References

1. Johnston M, Bhatt SR, Sikka S, Mercier RW, West JM, Makriyannis A, Gatley SJ, Duclos RI..  (2012)  Assay and inhibition of diacylglycerol lipase activity.,  22  (14): [PMID:22738638] [10.1016/j.bmcl.2012.05.101]

Source

Source(1):

• Scientific Literature