ID: ALA2374453

Max Phase: Preclinical

Molecular Formula: C46H81N3O15P2

Molecular Weight: 978.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCC/C=C/CCCCCCCC

Standard InChI:  InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-20,33-34,38-39,43-45,52-53H,3-16,21-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b19-17+,20-18+/t38-,39-,43-,44+,45-/m1/s1

Standard InChI Key:  ZUYKTXJVESJZTR-YWMLCQTESA-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: 978.11

Molecular Weight (Monoisotopic): 977.5143

AlogP: 9.45

#Rotatable Bonds: 40

Polar Surface Area: 265.49

Molecular Species: ACID

HBA: 16

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 1.86

CX Basic pKa:

CX LogP: 9.72

CX LogD: 4.98

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.02

Np Likeness Score: 0.97

References

1. Ryu EK, Ross RJ, Matsushita T, MacCoss M, Hong CI, West CR..  (1982)  Phospholipid-nucleoside conjugates. 3. Syntheses and preliminary biological evaluation of 1-beta-D-arabinofuranosylcytosine 5'-monophosphate-L-1,2-dipalmitin and selected 1-beta-D-arabinofuranosylcytosine 5-diphosphate-L-1,2-diacylglycerols.,  25  (11): [PMID:7143370] [10.1021/jm00353a010]

Source

Source(1):

• Scientific Literature