ID: ALA502876

Max Phase: Preclinical

Molecular Formula: C9H17N3O3

Molecular Weight: 215.25

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  C/C=C/C(=O)NC[C@H](C(C)C)N(O)N=O

Standard InChI:  InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,15H,6H2,1-3H3,(H,10,13)/b5-4+/t8-/m1/s1

Standard InChI Key:  FJUBKTNNXRFHFD-WTSVBCDHSA-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: 215.25

Molecular Weight (Monoisotopic): 215.1270

AlogP: 1.08

#Rotatable Bonds: 6

Polar Surface Area: 82.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa:

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.39

Np Likeness Score: 0.05

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