ID: ALA2368944

Max Phase: Preclinical

Molecular Formula: C41H79O10P

Molecular Weight: 763.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)C[C@H](COP(=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@H]1O)C(=O)CCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C41H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(42)31-34(33-50-52(48,49)51-41-38(45)32-37(44)39(46)40(41)47)36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-41,44-47H,3-33H2,1-2H3,(H,48,49)/t34-,37-,38-,39+,40+,41-/m1/s1

Standard InChI Key:  HLAROTZGXLTIFU-FWAXTBLLSA-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: 763.05

Molecular Weight (Monoisotopic): 762.5411

AlogP: 9.44

#Rotatable Bonds: 36

Polar Surface Area: 170.82

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.85

CX Basic pKa:

CX LogP: 10.16

CX LogD: 7.79

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.03

Np Likeness Score: 0.86

References

1. Hu Y, Meuillet EJ, Berggren M, Powis G, Kozikowski AP..  (2001)  3-Deoxy-3-substituted-D-myo-inositol imidazolyl ether lipid phosphates and carbonate as inhibitors of the phosphatidylinositol 3-kinase pathway and cancer cell growth.,  11  (2): [PMID:11206452] [10.1016/s0960-894x(00)00640-5]

Source

Source(1):

• Scientific Literature