3-chloro-7-((1-(2,2-dimethyl-5,10-dioxo-3,4,5,10-tetrahydro-2H-benzo[g]chromen-4-yl)-1H-1,2,3-triazol-4-yl)methylamino)-5,5-difluoro-10-phenyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA4090892

PubChem CID: 137641948

Max Phase: Preclinical

Molecular Formula: C33H26BClF2N6O3

Molecular Weight: 638.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(n2cc(CNc3ccc4n3[B-](F)(F)[N+]3=C(Cl)C=CC3=C4c3ccccc3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C33H26BClF2N6O3/c1-33(2)16-25(29-30(44)21-10-6-7-11-22(21)31(45)32(29)46-33)41-18-20(39-40-41)17-38-27-15-13-24-28(19-8-4-3-5-9-19)23-12-14-26(35)42(23)34(36,37)43(24)27/h3-15,18,25,38H,16-17H2,1-2H3

Standard InChI Key:  JWTOZESQDXWGOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 46 53  0  0  0  0  0  0  0  0999 V2000
   21.5595   -8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2673   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9751   -8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9751   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6828  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948   -8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6828   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6828   -7.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1026   -8.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8103   -8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6158   -9.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0908   -8.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8103   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1026  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1026  -10.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7643  -11.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5100  -12.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9914  -12.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8082  -12.7553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2853  -13.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1044  -13.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3587  -14.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1605  -14.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7080  -13.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4538  -12.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6520  -12.8076    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   28.9624  -12.0489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612  -12.3734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.1156  -12.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1156  -11.6761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.7773  -12.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5271  -13.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4147  -15.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2124  -15.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4666  -16.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9191  -16.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1172  -16.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8630  -15.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6970  -14.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0352  -14.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6909  -12.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4408  -11.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6828  -10.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2673  -10.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5595   -9.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  3  8  1  0
  8  9  2  0
  7 10  1  0
 11 10  1  0
 11 12  1  0
 11 13  1  0
 14 11  1  0
 15 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 22 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 33  1  0
 34 24  1  0
 35 34  2  0
 36 35  1  0
 37 36  2  0
 38 37  1  0
 39 38  2  0
 34 39  1  0
 23 40  2  0
 40 41  1  0
 41 21  2  0
 18 42  1  0
 42 43  2  0
 43 16  1  0
  5 44  2  0
 45  4  1  0
 46 45  2  0
  1 46  1  0
M  CHG  2  26   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4090892

   ---

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: 638.87

Molecular Weight (Monoisotopic): 638.1816

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Gontijo TB, de Freitas RP, Emery FS, Pedrosa LF, Vieira Neto JB, Cavalcanti BC, Pessoa C, King A, de Moliner F, Vendrell M, da Silva Júnior EN..  (2017)  On the synthesis of quinone-based BODIPY hybrids: New insights on antitumor activity and mechanism of action in cancer cells.,  27  (18): [PMID:28818447] [10.1016/j.bmcl.2017.08.007]

Source

Source(1):

• Scientific Literature