ID: ALA3251335

Max Phase: Preclinical

Molecular Formula: C9H12IN3O5

Molecular Weight: 369.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C9H12IN3O5/c10-3-2-13(9(17)12-7(3)16)8-6(15)5(14)4(1-11)18-8/h2,4-6,8,14-15H,1,11H2,(H,12,16,17)/t4-,5-,6+,8-/m1/s1

Standard InChI Key:  FMHHQKILSQAPJZ-MNCSTQPFSA-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: 369.12

Molecular Weight (Monoisotopic): 368.9822

AlogP: -2.28

#Rotatable Bonds: 2

Polar Surface Area: 130.57

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.29

CX Basic pKa: 8.96

CX LogP: -2.38

CX LogD: -2.97

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.43

Np Likeness Score: 0.86

References

1. Schinazi RF, Chen MS, Prusoff WH..  (1979)  Antiviral and antineoplastic activities of pyrimidine arabinosyl nucleosides and their 5'-amino derivatives.,  22  (10): [PMID:229223] [10.1021/jm00196a025]

Source

Source(1):

• Scientific Literature