ID: ALA2397126

Max Phase: Preclinical

Molecular Formula: C16H14BrN3O3

Molecular Weight: 376.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1ccc(-c2cn([C@@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1

Standard InChI:  InChI=1S/C16H14BrN3O3/c1-2-9-3-5-10(6-4-9)12-8-20(19-18-12)13-7-11(17)14(21)16(23)15(13)22/h1,3-8,13-16,21-23H/t13-,14-,15-,16-/m1/s1

Standard InChI Key:  CQAXHXIWLCDFSK-KLHDSHLOSA-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: 376.21

Molecular Weight (Monoisotopic): 375.0219

AlogP: 0.84

#Rotatable Bonds: 2

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.54

References

1. Carrau G, Drewes CC, Shimada AL, Bertucci A, Farsky SH, Stefani HA, Gonzalez D..  (2013)  Synthesis and preliminary biological evaluation of a compound library of triazolylcyclitols.,  21  (14): [PMID:23721916] [10.1016/j.bmc.2013.04.084]

Source

Source(1):

• Scientific Literature