ID: ALA97367

Max Phase: Preclinical

Molecular Formula: C22H35N5O8

Molecular Weight: 497.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C2OC(C)(C)OC12

Standard InChI:  InChI=1S/C22H35N5O8/c1-11(2)8-12(25-20(30)35-21(3,4)5)19(29)31-9-13-14-15(34-22(6,7)33-14)18(32-13)27-10-24-17(26-27)16(23)28/h10-15,18H,8-9H2,1-7H3,(H2,23,28)(H,25,30)/t12-,13?,14?,15?,18?/m0/s1

Standard InChI Key:  CHRCYXSEFJKYLY-IHWZXDPASA-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: 497.55

Molecular Weight (Monoisotopic): 497.2486

AlogP: 1.28

#Rotatable Bonds: 8

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: 11.98

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: 0.00

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