ID: ALA2304162

Max Phase: Preclinical

Molecular Formula: C11H13N5O4

Molecular Weight: 279.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)[C@@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C11H13N5O4/c1-6(19)7(2-17)20-8(3-18)16-5-15-9-10(12)13-4-14-11(9)16/h2-8,19H,1H3,(H2,12,13,14)/t6?,7-,8+/m1/s1

Standard InChI Key:  VHRKITOGRLSBJD-VVXQKDJTSA-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: 279.26

Molecular Weight (Monoisotopic): 279.0968

AlogP: -0.93

#Rotatable Bonds: 6

Polar Surface Area: 133.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.91

CX LogP: -1.38

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: 0.34

References

1. Grant AJ, Lerner LM..  (1980)  Binding specificities of adenosine aminohydrolase from calf intestinal mucosa with dialdehydes derived from hexofuranosyladenine nucleosides.,  23  (1): [PMID:6965728] [10.1021/jm00175a008]

2. Grant AJ, Lerner LM..  (1980)  Heat-induced formation of alpha,beta-unsaturated nucleoside dialdehydes and their activity with adenosine deaminase.,  23  (7): [PMID:7401106] [10.1021/jm00181a017]

3. Grant AJ, Lerner LM..  (1980)  Heat-induced formation of alpha,beta-unsaturated nucleoside dialdehydes and their activity with adenosine deaminase.,  23  (7): [PMID:7401106] [10.1021/jm00181a017]

Source

Source(1):

• Scientific Literature