ID: ALA124926

Max Phase: Preclinical

Molecular Formula: C10H11Br2N5

Molecular Weight: 361.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1cnc(N2CCNCC2)c2ncc(Br)n12

Standard InChI:  InChI=1S/C10H11Br2N5/c11-7-5-14-9(16-3-1-13-2-4-16)10-15-6-8(12)17(7)10/h5-6,13H,1-4H2

Standard InChI Key:  CEJIGBDVFFLFEB-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: 361.04

Molecular Weight (Monoisotopic): 358.9381

AlogP: 1.66

#Rotatable Bonds: 1

Polar Surface Area: 45.46

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 0.65

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -0.93

References

1. Meurer LC, Tolman RL, Chapin EW, Saperstein R, Vicario PP, Zrada MM, MacCoss M..  (1992)  Synthesis and hypoglycemic activity of substituted 8-(1-piperazinyl)imidazo[1,2-a]pyrazines.,  35  (21): [PMID:1359141] [10.1021/jm00099a012]

Source

Source(1):

• Scientific Literature