ID: ALA2311129

Max Phase: Preclinical

Molecular Formula: C10H18N2O6

Molecular Weight: 262.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H18N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h5-9,13-16H,1-4H2,(H,11,17)/t5?,6-,7-,8-,9-/m1/s1

Standard InChI Key:  QHDXLNWQRHMXSE-KFUBRKPTSA-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: 262.26

Molecular Weight (Monoisotopic): 262.1165

AlogP: -2.80

#Rotatable Bonds: 2

Polar Surface Area: 122.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.51

CX Basic pKa:

CX LogP: -3.22

CX LogD: -3.22

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: 1.81

References

1. Kim CH, Marquez VE, Mao DT, Haines DR, McCormack JJ..  (1986)  Synthesis of pyrimidin-2-one nucleosides as acid-stable inhibitors of cytidine deaminase.,  29  (8): [PMID:3735306] [10.1021/jm00158a009]

2. 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]

3. 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]

4. 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