3,3,3',3'-tetramethyl-1,1'-spirobi(indan)-4,4',7,7'-tetrabromo-5,5',6,6'-tetrol tetrasulfate

ID: ALA292735

PubChem CID: 10102743

Max Phase: Preclinical

Molecular Formula: C21H16Br4K4O16S4

Molecular Weight: 976.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC2(CC(C)(C)c3c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c32)c2c(Br)c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(Br)c21.[K+].[K+].[K+].[K+]

Standard InChI:  InChI=1S/C21H20Br4O16S4.4K/c1-19(2)5-21(9-7(19)11(22)15(38-42(26,27)28)17(13(9)24)40-44(32,33)34)6-20(3,4)8-10(21)14(25)18(41-45(35,36)37)16(12(8)23)39-43(29,30)31;;;;/h5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4

Standard InChI Key:  BXKVOOSFZDZSNE-UHFFFAOYSA-J

Molfile:  

     RDKit          2D

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    8.3625    1.2208    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
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M  CHG  8   1   1  27  -1  28  -1  29  -1  30  -1  47   1  48   1  49   1
M  END

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: 976.26

Molecular Weight (Monoisotopic): 971.6368

AlogP: 5.11

#Rotatable Bonds: 8

Polar Surface Area: 254.40

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -3.44

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: -3.62

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: 0.37

References

1. Molteni V, Rhodes D, Rubins K, Hansen M, Bushman FD, Siegel JS..  (2000)  A new class of HIV-1 integrase inhibitors: the 3,3,3', 3'-tetramethyl-1,1'-spirobi(indan)-5,5',6,6'-tetrol family.,  43  (10): [PMID:10821715] [10.1021/jm990600c]

Source

Source(1):

• Scientific Literature