ID: ALA2374454

Max Phase: Preclinical

Molecular Formula: C40H73N3O15P2

Molecular Weight: 897.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC

Standard InChI:  InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38+,39-/m1/s1

Standard InChI Key:  ICFWXMWHAMIZGF-JPDIHLMVSA-N

Molecule Features

Natural Product: Yes

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: 897.98

Molecular Weight (Monoisotopic): 897.4517

AlogP: 7.55

#Rotatable Bonds: 36

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: 7.78

CX LogD: 3.03

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.02

Np Likeness Score: 0.90

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