ID: ALA3228693

Max Phase: Preclinical

Molecular Formula: C20H29N5O6

Molecular Weight: 435.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H29N5O6/c1-19(2,3)17(27)29-7-10-13(31-18(28)20(4,5)6)12(26)16(30-10)25-9-24-11-14(21)22-8-23-15(11)25/h8-10,12-13,16,26H,7H2,1-6H3,(H2,21,22,23)/t10-,12+,13-,16-/m1/s1

Standard InChI Key:  QXQNPPXCPHDGQM-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: 435.48

Molecular Weight (Monoisotopic): 435.2118

AlogP: 1.21

#Rotatable Bonds: 4

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: 2.39

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 0.93

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