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

ID: ALA5174750

Chembl Id: CHEMBL5174750

PubChem CID: 168276062

Max Phase: Preclinical

Molecular Formula: C37H54N4O4

Molecular Weight: 618.86

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H54N4O4/c1-5-6-7-8-9-10-11-12-13-22-38-33(42)27-40-23-14-15-24-41(28-34(43)39-37(2,3)4)36(45)32-21-17-19-30(26-32)29-18-16-20-31(25-29)35(40)44/h16-21,25-26H,5-15,22-24,27-28H2,1-4H3,(H,38,42)(H,39,43)

Standard InChI Key:  WHYGLNJUIVPZCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174750

   ---

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: 618.86

Molecular Weight (Monoisotopic): 618.4145

AlogP: 6.59

#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: 5.90

CX LogD: 5.90

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -0.66

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