rac-2-(9-(2-(tert-Butylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-yl)-N-decyl-2-(4-fluorophenyl)acetamide

ID: ALA5187066

Chembl Id: CHEMBL5187066

PubChem CID: 168282707

Max Phase: Preclinical

Molecular Formula: C42H55FN4O4

Molecular Weight: 698.92

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=O)C(c1ccc(F)cc1)N1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C42H55FN4O4/c1-5-6-7-8-9-10-11-12-25-44-39(49)38(31-21-23-36(43)24-22-31)47-27-14-13-26-46(30-37(48)45-42(2,3)4)40(50)34-19-15-17-32(28-34)33-18-16-20-35(29-33)41(47)51/h15-24,28-29,38H,5-14,25-27,30H2,1-4H3,(H,44,49)(H,45,48)

Standard InChI Key:  XXRADTWQNZPJIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187066

   ---

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: 698.92

Molecular Weight (Monoisotopic): 698.4207

AlogP: 8.08

#Rotatable Bonds: 14

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: 7.54

CX LogD: 7.54

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -0.86

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