ID: ALA3228686

Max Phase: Preclinical

Molecular Formula: C14H17N5O6

Molecular Weight: 351.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17)/t8-,10-,11+,14-/m1/s1

Standard InChI Key:  OUQFHKYWNKYTTQ-GCDPNZCJSA-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: 351.32

Molecular Weight (Monoisotopic): 351.1179

AlogP: -0.84

#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:

CX Basic pKa: 3.94

CX LogP: -1.21

CX LogD: -1.21

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: 1.21

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