ID: ALA3277367

Max Phase: Preclinical

Molecular Formula: C12H17N3O

Molecular Weight: 219.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCC(O)c1ccc2[nH]cnc2c1

Standard InChI:  InChI=1S/C12H17N3O/c1-8(2)13-6-12(16)9-3-4-10-11(5-9)15-7-14-10/h3-5,7-8,12-13,16H,6H2,1-2H3,(H,14,15)

Standard InChI Key:  AYYAZGVQQWKVRG-UHFFFAOYSA-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: 219.29

Molecular Weight (Monoisotopic): 219.1372

AlogP: 1.59

#Rotatable Bonds: 4

Polar Surface Area: 60.94

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 9.47

CX LogP: 0.96

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -0.76

References

1. Arnett CD, Wright J, Zenker N..  (1978)  Synthesis and adrenergic activity of benzimidazole bioisosteres of norepinephrine and isoproterenol.,  21  (1): [PMID:619150] [10.1021/jm00199a013]

Source

Source(1):

• Scientific Literature