ID: ALA345967

Max Phase: Preclinical

Molecular Formula: C8H11N3O4

Molecular Weight: 213.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccn([C@H]2CO[C@H](CO)O2)c(=O)n1

Standard InChI:  InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1

Standard InChI Key:  RXRGZNYSEHTMHC-RQJHMYQMSA-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: 213.19

Molecular Weight (Monoisotopic): 213.0750

AlogP: -1.31

#Rotatable Bonds: 2

Polar Surface Area: 99.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: -1.32

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: 1.01

References

1. Lee M, Chu CK, Balakrishna Pai S, Zhu Y, Cheng Y, Chun MW, Chung WK.  (1995)  Dioxolane cytosine nucleosides as anti-hepatitis B agents,  5  (17): [10.1016/0960-894X(95)00343-R]

2. Kim HO, Schinazi RF, Shanmuganathan K, Jeong LS, Beach JW, Nampalli S, Cannon DL, Chu CK..  (1993)  L-beta-(2S,4S)- and L-alpha-(2S,4R)-dioxolanyl nucleosides as potential anti-HIV agents: asymmetric synthesis and structure-activity relationships.,  36  (5): [PMID:8496934] [10.1021/jm00057a001]

Source

Source(1):

• Scientific Literature