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

ID: ALA5203538

Chembl Id: CHEMBL5203538

PubChem CID: 168293233

Max Phase: Preclinical

Molecular Formula: C36H52N4O4

Molecular Weight: 604.84

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H52N4O4/c1-5-6-7-8-9-10-11-12-21-37-32(41)26-39-22-13-14-23-40(27-33(42)38-36(2,3)4)35(44)31-20-16-18-29(25-31)28-17-15-19-30(24-28)34(39)43/h15-20,24-25H,5-14,21-23,26-27H2,1-4H3,(H,37,41)(H,38,42)

Standard InChI Key:  SYWHRCJBEJWOLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203538

   ---

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: 604.84

Molecular Weight (Monoisotopic): 604.3989

AlogP: 6.20

#Rotatable Bonds: 13

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: 5.46

CX LogD: 5.46

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -0.67

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