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

ID: ALA5171023

Chembl Id: CHEMBL5171023

PubChem CID: 168269697

Max Phase: Preclinical

Molecular Formula: C34H48N4O4

Molecular Weight: 576.78

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H48N4O4/c1-5-6-7-8-9-10-19-35-30(39)24-37-20-11-12-21-38(25-31(40)36-34(2,3)4)33(42)29-18-14-16-27(23-29)26-15-13-17-28(22-26)32(37)41/h13-18,22-23H,5-12,19-21,24-25H2,1-4H3,(H,35,39)(H,36,40)

Standard InChI Key:  LOFDZQPKKQZNIN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171023

   ---

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: 576.78

Molecular Weight (Monoisotopic): 576.3676

AlogP: 5.42

#Rotatable Bonds: 11

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: 4.57

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.70

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