1,1',6',7'-tetrahydroxy-3,6,7-trimethyl-N5,N5'-bis(2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide

ID: ALA5182721

Chembl Id: CHEMBL5182721

PubChem CID: 168278434

Max Phase: Preclinical

Molecular Formula: C43H42N2O6

Molecular Weight: 682.82

Names and Identifiers

Canonical SMILES:  Cc1cc2c(O)c(-c3ccc4c(C(=O)NCC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NCC(C)c2ccccc2)c1C

Standard InChI:  InChI=1S/C43H42N2O6/c1-23-18-33-32(37(27(23)5)42(50)44-21-25(3)28-12-8-6-9-13-28)19-24(2)36(40(33)48)31-17-16-30-34(39(31)47)20-35(46)41(49)38(30)43(51)45-22-26(4)29-14-10-7-11-15-29/h6-20,25-26,46-49H,21-22H2,1-5H3,(H,44,50)(H,45,51)

Standard InChI Key:  PAQMNQMJIIMSDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182721

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 682.82

Molecular Weight (Monoisotopic): 682.3043

AlogP: 8.47

#Rotatable Bonds: 9

Polar Surface Area: 139.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.99

CX Basic pKa: ┄

CX LogP: 9.48

CX LogD: 9.38

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 0.17

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature