ID: ALA2397125

Max Phase: Preclinical

Molecular Formula: C22H22Br2N6O6

Molecular Weight: 626.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1[C@H](O)[C@@H](n2cc(-c3cccc(-c4cn([C@H]5C=C(Br)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)c3)nn2)C=C(Br)[C@H]1O

Standard InChI:  InChI=1S/C22H22Br2N6O6/c23-11-5-15(19(33)21(35)17(11)31)29-7-13(25-27-29)9-2-1-3-10(4-9)14-8-30(28-26-14)16-6-12(24)18(32)22(36)20(16)34/h1-8,15-22,31-36H/t15-,16-,17+,18+,19+,20+,21+,22+/m0/s1

Standard InChI Key:  PITCTEWPYAXBAS-PHNATIPLSA-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: 626.26

Molecular Weight (Monoisotopic): 623.9968

AlogP: 0.04

#Rotatable Bonds: 4

Polar Surface Area: 182.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa: 0.22

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.22

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