(3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl(10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) phosphonate

ID: ALA5273135

Max Phase: Preclinical

Molecular Formula: C37H58N5O6P

Molecular Weight: 699.87

Names and Identifiers

Canonical SMILES:  Cc1cn(C2CC(N=[N+]=[N-])C(CO[PH](=O)OC3CCC4(C)C(C=CC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C37H58N5O6P/c1-22(2)8-7-9-23(3)28-12-13-29-27-11-10-25-18-26(14-16-36(25,5)30(27)15-17-37(28,29)6)48-49(45)46-21-32-31(40-41-38)19-33(47-32)42-20-24(4)34(43)39-35(42)44/h10-11,20,22-23,25-33,49H,7-9,12-19,21H2,1-6H3,(H,39,43,44)

Standard InChI Key:  LOPFWAGGOZNZDL-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  28   1  29  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5273135

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 699.87

Molecular Weight (Monoisotopic): 699.4125

AlogP: 8.50

#Rotatable Bonds: 12

Polar Surface Area: 148.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 7.97

CX LogD: 7.91

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: 1.38

References

1. Lin X, Liang C, Zou L, Yin Y, Wang J, Chen D, Lan W..  (2021)  Advance of structural modification of nucleosides scaffold.,  214  [PMID:33550179] [10.1016/j.ejmech.2021.113233]

Source

Source(1):

• Scientific Literature