ID: ALA3142677

Max Phase: Preclinical

Molecular Formula: C18H27N5O8

Molecular Weight: 441.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(C)(C)O[C@@H]21

Standard InChI:  InChI=1S/C18H27N5O8/c1-17(2,3)31-16(26)20-6-10(24)27-7-9-11-12(30-18(4,5)29-11)15(28-9)23-8-21-14(22-23)13(19)25/h8-9,11-12,15H,6-7H2,1-5H3,(H2,19,25)(H,20,26)/t9-,11-,12-,15-/m1/s1

Standard InChI Key:  VFMLKKCICAJRKT-SDBHATRESA-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: 441.44

Molecular Weight (Monoisotopic): 441.1860

AlogP: -0.14

#Rotatable Bonds: 6

Polar Surface Area: 166.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.97

CX Basic pKa:

CX LogP: -0.04

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.17

References

1. Zakharieva R, Galabov A, Nikolova N.  (1994)  Synthesis and antiviral activity of amino acid esters of ribavirin,  4  (24): [10.1016/S0960-894X(01)80822-2]

Source

Source(1):

• Scientific Literature