1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-N5-((S)-2-phenylpropyl)-N5'-(2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide

ID: ALA5203189

Chembl Id: CHEMBL5203189

PubChem CID: 58035816

Max Phase: Preclinical

Molecular Formula: C42H40N2O8

Molecular Weight: 700.79

Names and Identifiers

Canonical SMILES:  Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O

Standard InChI:  InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24?/m1/s1

Standard InChI Key:  RAYNZUHYMMLQQA-MIHMCVIASA-N

Alternative Forms

1. Parent:

   

   ALA5203189

   2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

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: 700.79

Molecular Weight (Monoisotopic): 700.2785

AlogP: 7.58

#Rotatable Bonds: 9

Polar Surface Area: 179.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.72

CX Basic pKa: ┄

CX LogP: 9.01

CX LogD: 8.83

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: 0.13

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