ID: ALA3143137

Max Phase: Preclinical

Molecular Formula: C34H62F2N3O8PS

Molecular Weight: 741.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCSCC(COP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCCCCCC

Standard InChI:  InChI=1S/C34H62F2N3O8PS/c1-3-5-7-9-11-13-14-16-18-20-24-49-27-28(44-23-19-17-15-12-10-8-6-4-2)25-45-48(42,43)46-26-29-31(40)34(35,36)32(47-29)39-22-21-30(37)38-33(39)41/h21-22,28-29,31-32,40H,3-20,23-27H2,1-2H3,(H,42,43)(H2,37,38,41)/t28?,29-,31-,32-/m1/s1

Standard InChI Key:  FUNQYXZGWJEGQT-PRYODLOFSA-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: 741.92

Molecular Weight (Monoisotopic): 741.3963

AlogP: 8.03

#Rotatable Bonds: 30

Polar Surface Area: 155.36

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.89

CX Basic pKa:

CX LogP: 8.36

CX LogD: 5.98

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.05

Np Likeness Score: 0.62

References

1. Alexander RL, Morris-Natschke SL, Ishaq KS, Fleming RA, Kucera GL..  (2003)  Synthesis and cytotoxic activity of two novel 1-dodecylthio-2-decyloxypropyl-3-phosphatidic acid conjugates with gemcitabine and cytosine arabinoside.,  46  (19): [PMID:12954073] [10.1021/jm020571x]

Source

Source(1):

• Scientific Literature