ID: ALA508216

Max Phase: Preclinical

Molecular Formula: C10H12N8O3

Molecular Weight: 292.26

Molecule Type: Small molecule

Representations

Synonyms (1): Arazide
Synonyms from Alternative Forms(1):

Canonical SMILES:  [N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C10H12N8O3/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(20)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,11,13,14)/t4-,5+,7-,10-/m1/s1

Standard InChI Key:  IFVJLCHSLGMHEY-GQTRHBFLSA-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: 292.26

Molecular Weight (Monoisotopic): 292.1032

AlogP: -0.66

#Rotatable Bonds: 3

Polar Surface Area: 168.07

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -10.40

CX Basic pKa: 4.93

CX LogP: -1.27

CX LogD: -1.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: 1.15

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

Source

Source(1):

• Scientific Literature