ID: ALA3228689

Max Phase: Preclinical

Molecular Formula: C24H21N5O6

Molecular Weight: 475.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C24H21N5O6/c25-20-17-21(27-12-26-20)29(13-28-17)22-19(35-24(32)15-9-5-2-6-10-15)18(16(11-30)33-22)34-23(31)14-7-3-1-4-8-14/h1-10,12-13,16,18-19,22,30H,11H2,(H2,25,26,27)/t16-,18-,19+,22-/m1/s1

Standard InChI Key:  RRNPLCYRMLORSA-NSAZKJPHSA-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: 475.46

Molecular Weight (Monoisotopic): 475.1492

AlogP: 1.75

#Rotatable Bonds: 6

Polar Surface Area: 151.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.94

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 0.68

References

1. Baker DC, Haskell TH, Putt SR, Sloan BJ..  (1979)  Prodrugs of 9-(beta-D-arabinofuranosyl)adenine 2. Synthesis and evaluation of a number of 2',3'- and 3',5'-di-O-acyl derivatives.,  22  (3): [PMID:218013] [10.1021/jm00189a011]

Source

Source(1):

• Scientific Literature