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

ID: ALA4542987

Chembl Id: CHEMBL4542987

PubChem CID: 155551779

Max Phase: Preclinical

Molecular Formula: C46H58N8O6

Molecular Weight: 819.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1cn(CCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCn4cc(CCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1

Standard InChI:  InChI=1S/C46H58N8O6/c1-9-11-13-29-23-53(51-49-29)17-15-47-21-33-39-31(35(25(3)4)45(59)41(33)55)19-27(7)37(43(39)57)38-28(8)20-32-36(26(5)6)46(60)42(56)34(40(32)44(38)58)22-48-16-18-54-24-30(50-52-54)14-12-10-2/h19-26,47-48,57-60H,9-18H2,1-8H3/b33-21-,34-22-

Standard InChI Key:  MQCSPLAJEZMHTI-YWQXDYITSA-N

Alternative Forms

1. Parent:

   

   ALA4542987

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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: 819.02

Molecular Weight (Monoisotopic): 818.4479

AlogP: 7.53

#Rotatable Bonds: 17

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: 7.46

CX Basic pKa: 0.75

CX LogP: 8.50

CX LogD: 8.22

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.06

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