8,8'-bis((3-(4-butyl-1H-1,2,3-triazol-1-yl)propylamino)methylene)-1,1',6,6'-tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-7,7'(8H,8'H)-dione

ID: ALA4524531

Chembl Id: CHEMBL4524531

PubChem CID: 155520002

Max Phase: Preclinical

Molecular Formula: C48H62N8O6

Molecular Weight: 847.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1

Standard InChI:  InChI=1S/C48H62N8O6/c1-9-11-15-31-25-55(53-51-31)19-13-17-49-23-35-41-33(37(27(3)4)47(61)43(35)57)21-29(7)39(45(41)59)40-30(8)22-34-38(28(5)6)48(62)44(58)36(42(34)46(40)60)24-50-18-14-20-56-26-32(52-54-56)16-12-10-2/h21-28,49-50,59-62H,9-20H2,1-8H3/b35-23-,36-24-

Standard InChI Key:  REKNWMKIGILOHL-RXCNPGAZSA-N

Alternative Forms

1. Parent:

   

   ALA4524531

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 847.07

Molecular Weight (Monoisotopic): 846.4792

AlogP: 8.31

#Rotatable Bonds: 19

Polar Surface Area: 200.54

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 7.47

CX Basic pKa: 0.76

CX LogP: 8.62

CX LogD: 8.35

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.09

References

1. Pyta K, Blecha M, Janas A, Klich K, Pecyna P, Gajecka M, Przybylski P..  (2016)  Synthesis, structure and antimicrobial evaluation of a new gossypol triazole conjugates functionalized with aliphatic chains and benzyloxy groups.,  26  (17): [PMID:27469129] [10.1016/j.bmcl.2016.07.033]

Source

Source(1):

• Scientific Literature