ID: ALA50017

Max Phase: Preclinical

Molecular Formula: C10H14BrN3

Molecular Weight: 256.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ncccc2Br)CC1

Standard InChI:  InChI=1S/C10H14BrN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3

Standard InChI Key:  UQIOJCBARSSJKK-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: 256.15

Molecular Weight (Monoisotopic): 255.0371

AlogP: 1.60

#Rotatable Bonds: 1

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.17

CX LogP: 2.07

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: -1.42

References

1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]

Source

Source(1):

• Scientific Literature