rac-N-(tert-Butyl)-2-(9-(2-(nonylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-yl)acetamide

ID: ALA5193945

Chembl Id: CHEMBL5193945

PubChem CID: 168284662

Max Phase: Preclinical

Molecular Formula: C35H50N4O4

Molecular Weight: 590.81

Names and Identifiers

Canonical SMILES:  CCCCCCCCCNC(=O)CN1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C35H50N4O4/c1-5-6-7-8-9-10-11-20-36-31(40)25-38-21-12-13-22-39(26-32(41)37-35(2,3)4)34(43)30-19-15-17-28(24-30)27-16-14-18-29(23-27)33(38)42/h14-19,23-24H,5-13,20-22,25-26H2,1-4H3,(H,36,40)(H,37,41)

Standard InChI Key:  ILJIDYNMLGCEPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193945

   ---

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: 590.81

Molecular Weight (Monoisotopic): 590.3832

AlogP: 5.81

#Rotatable Bonds: 12

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.69

References

1. Chávez-Riveros A, Ramírez-Trinidad Á, Hernández-Vázquez E, Miranda LD..  (2022)  Expanding the structure-activity relationship of cytotoxic diphenyl macrocycles.,  62  [PMID:35182774] [10.1016/j.bmcl.2022.128628]

Source

Source(1):

• Scientific Literature