ID: ALA608656

Max Phase: Preclinical

Molecular Formula: C9H16N2O5

Molecular Weight: 232.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CN(C2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1

Standard InChI:  InChI=1S/C9H16N2O5/c12-4-5-7(14)8(15)9(16-5)11-2-1-10-6(13)3-11/h5,7-9,12,14-15H,1-4H2,(H,10,13)/t5-,7-,8-,9?/m1/s1

Standard InChI Key:  IVVUGGIVZUMZPF-HDPJAJKNSA-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: 232.24

Molecular Weight (Monoisotopic): 232.1059

AlogP: -3.14

#Rotatable Bonds: 2

Polar Surface Area: 102.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.55

CX Basic pKa: 3.57

CX LogP: -2.87

CX LogD: -2.87

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.40

Np Likeness Score: 1.13

References

1. Liu PS, Marquez VE, Driscoll JS, Fuller RW, McCormack JJ..  (1981)  Cyclic urea nucleosides. Cytidine deaminase activity as a function of aglycon ring size.,  24  (6): [PMID:7252974] [10.1021/jm00138a003]

2. Marquez VE, Liu PS, Kelley JA, Driscoll JS, McCormack JJ..  (1980)  Synthesis of 1,3-diazepin-2-one nucleosides as transition-state inhibitors of cytidine deaminase.,  23  (7): [PMID:7401098] [10.1021/jm00181a001]

Source

Source(1):

• Scientific Literature