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

ID: ALA5175827

Chembl Id: CHEMBL5175827

PubChem CID: 168277752

Max Phase: Preclinical

Molecular Formula: C32H44N4O4

Molecular Weight: 548.73

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H44N4O4/c1-5-6-7-8-17-33-28(37)22-35-18-9-10-19-36(23-29(38)34-32(2,3)4)31(40)27-16-12-14-25(21-27)24-13-11-15-26(20-24)30(35)39/h11-16,20-21H,5-10,17-19,22-23H2,1-4H3,(H,33,37)(H,34,38)

Standard InChI Key:  OXBQETPDEBRDBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175827

   ---

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: 548.73

Molecular Weight (Monoisotopic): 548.3363

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 98.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -0.74

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