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

ID: ALA5205170

Chembl Id: CHEMBL5205170

PubChem CID: 168295833

Max Phase: Preclinical

Molecular Formula: C40H54N4O5

Molecular Weight: 670.90

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=O)C(c1ccco1)N1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C40H54N4O5/c1-5-6-7-8-9-10-11-12-23-41-37(46)36(34-22-17-26-49-34)44-25-14-13-24-43(29-35(45)42-40(2,3)4)38(47)32-20-15-18-30(27-32)31-19-16-21-33(28-31)39(44)48/h15-22,26-28,36H,5-14,23-25,29H2,1-4H3,(H,41,46)(H,42,45)

Standard InChI Key:  VUJSQGZNBPDEHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205170

   ---

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: 670.90

Molecular Weight (Monoisotopic): 670.4094

AlogP: 7.54

#Rotatable Bonds: 14

Polar Surface Area: 111.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.17

Np Likeness Score: -0.80

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