ID: ALA3228692

Max Phase: Preclinical

Molecular Formula: C18H25N5O6

Molecular Weight: 407.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OC(=O)C(C)C

Standard InChI:  InChI=1S/C18H25N5O6/c1-8(2)17(25)27-5-10-13(29-18(26)9(3)4)12(24)16(28-10)23-7-22-11-14(19)20-6-21-15(11)23/h6-10,12-13,16,24H,5H2,1-4H3,(H2,19,20,21)/t10-,12+,13-,16-/m1/s1

Standard InChI Key:  JMWHGXTYOKHAIW-QZDOHJIMSA-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: 407.43

Molecular Weight (Monoisotopic): 407.1805

AlogP: 0.43

#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: 12.56

CX Basic pKa: 3.94

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 1.20

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