ID: ALA408518

Max Phase: Preclinical

Molecular Formula: C9H11IN2O5

Molecular Weight: 354.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I

Standard InChI:  InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7-/m0/s1

Standard InChI Key:  XQFRJNBWHJMXHO-XVMARJQXSA-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: 354.10

Molecular Weight (Monoisotopic): 353.9713

AlogP: -1.22

#Rotatable Bonds: 2

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: -0.53

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.91

References

1. Focher F, Lossani A, Verri A, Spadari S, Maioli A, Gambino JJ, Wright GE, Eberle R, Black DH, Medveczky P, Medveczky M, Shugar D..  (2007)  Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate analogs and acyclonucleosides.,  51  (6): [PMID:17438061] [10.1128/aac.01284-06]

Source

Source(1):

• Scientific Literature