ID: ALA497531

Max Phase: Preclinical

Molecular Formula: C7H11N3O5

Molecular Weight: 217.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C7H11N3O5/c11-1-3-4(12)5(13)6(15-3)10-2-8-9-7(10)14/h2-6,11-13H,1H2,(H,9,14)/t3-,4-,5-,6-/m1/s1

Standard InChI Key:  ZAVXIBWBPKHKGY-KVTDHHQDSA-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: 217.18

Molecular Weight (Monoisotopic): 217.0699

AlogP: -2.82

#Rotatable Bonds: 2

Polar Surface Area: 120.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.16

CX Basic pKa:

CX LogP: -2.17

CX LogD: -2.18

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.42

Np Likeness Score: 1.15

References

1. Schmitzer PR, Graupner PR, Chapin EL, Fields SC, Gilbert JR, Gray JA, Peacock CL, Gerwick BC..  (2000)  Ribofuranosyl triazolone: a natural product herbicide with activity on adenylosuccinate synthetase following phosphorylation.,  63  (6): [PMID:10869200] [10.1021/np990590i]

Source

Source(1):

• Scientific Literature