ID: ALA2058407

Max Phase: Preclinical

Molecular Formula: C13H11BrN4O

Molecular Weight: 319.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=N)NC(=O)/C1=C\c1c[nH]c2cccc(Br)c12

Standard InChI:  InChI=1S/C13H11BrN4O/c1-18-10(12(19)17-13(18)15)5-7-6-16-9-4-2-3-8(14)11(7)9/h2-6,16H,1H3,(H2,15,17,19)/b10-5+

Standard InChI Key:  OKWGZHUSGHQEKM-BJMVGYQFSA-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: 319.16

Molecular Weight (Monoisotopic): 318.0116

AlogP: 2.27

#Rotatable Bonds: 1

Polar Surface Area: 71.98

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.33

CX Basic pKa: 2.44

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: 0.23

References

1. Lewellyn K, Bialonska D, Chaurasiya ND, Tekwani BL, Zjawiony JK..  (2012)  Synthesis and evaluation of aplysinopsin analogs as inhibitors of human monoamine oxidase A and B.,  22  (15): [PMID:22781190] [10.1016/j.bmcl.2012.06.058]

2. Lewellyn K, Bialonska D, Loria MJ, White SW, Sufka KJ, Zjawiony JK..  (2013)  In vitro structure-activity relationships of aplysinopsin analogs and their in vivo evaluation in the chick anxiety-depression model.,  21  (22): [PMID:24084296] [10.1016/j.bmc.2013.09.011]

Source

Source(1):

• Scientific Literature