rac-2-(9-(2-(tert-Butylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-yl)-N-dodecyl-2-(2-fluoro-5-methylphenyl)acetamide

ID: ALA5194784

Chembl Id: CHEMBL5194784

PubChem CID: 168286239

Max Phase: Preclinical

Molecular Formula: C45H61FN4O4

Molecular Weight: 741.01

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)C(c1cc(C)ccc1F)N1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C45H61FN4O4/c1-6-7-8-9-10-11-12-13-14-15-26-47-42(52)41(38-29-33(2)24-25-39(38)46)50-28-17-16-27-49(32-40(51)48-45(3,4)5)43(53)36-22-18-20-34(30-36)35-21-19-23-37(31-35)44(50)54/h18-25,29-31,41H,6-17,26-28,32H2,1-5H3,(H,47,52)(H,48,51)

Standard InChI Key:  PWZKXDXBWVNYBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194784

   ---

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: 741.01

Molecular Weight (Monoisotopic): 740.4677

AlogP: 9.17

#Rotatable Bonds: 16

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: 8.94

CX LogD: 8.94

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.14

Np Likeness Score: -0.85

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