6,7-bis(4-bromophenyl)-2,12-dimethyl-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

ID: ALA583413

Chembl Id: CHEMBL583413

PubChem CID: 45483723

Max Phase: Preclinical

Molecular Formula: C26H20Br2N4O

Molecular Weight: 564.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1=C(C(c3ccc(Br)cc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1C

Standard InChI:  InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3

Standard InChI Key:  YVBPVLXAHZCKBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA583413

   9,11-Bis(4-bromophenyl)-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

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

Calculated Properties

Molecular Weight: 564.28

Molecular Weight (Monoisotopic): 562.0004

AlogP: 6.70

#Rotatable Bonds: 2

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.97

CX LogP: 7.02

CX LogD: 7.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.72

References

1. Allen JG, Bourbeau MP, Wohlhieter GE, Bartberger MD, Michelsen K, Hungate R, Gadwood RC, Gaston RD, Evans B, Mann LW, Matison ME, Schneider S, Huang X, Yu D, Andrews PS, Reichelt A, Long AM, Yakowec P, Yang EY, Lee TA, Oliner JD..  (2009)  Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction.,  52  (22): [PMID:19856920] [10.1021/jm900681h]

2. Allen JG, Bourbeau MP, Wohlhieter GE, Bartberger MD, Michelsen K, Hungate R, Gadwood RC, Gaston RD, Evans B, Mann LW, Matison ME, Schneider S, Huang X, Yu D, Andrews PS, Reichelt A, Long AM, Yakowec P, Yang EY, Lee TA, Oliner JD..  (2009)  Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction.,  52  (22): [PMID:19856920] [10.1021/jm900681h]

Source

Source(1):

• Scientific Literature