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

ID: ALA5180175

Chembl Id: CHEMBL5180175

PubChem CID: 168274281

Max Phase: Preclinical

Molecular Formula: C44H59N5O6

Molecular Weight: 753.99

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C44H59N5O6/c1-5-6-7-8-9-10-11-12-13-14-27-45-41(51)40(33-23-25-38(26-24-33)49(54)55)48-29-16-15-28-47(32-39(50)46-44(2,3)4)42(52)36-21-17-19-34(30-36)35-20-18-22-37(31-35)43(48)53/h17-26,30-31,40H,5-16,27-29,32H2,1-4H3,(H,45,51)(H,46,50)

Standard InChI Key:  JZRVIGCAUPTAKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180175

   ---

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: 753.99

Molecular Weight (Monoisotopic): 753.4465

AlogP: 8.63

#Rotatable Bonds: 17

Polar Surface Area: 141.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.22

CX LogD: 8.22

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: -0.84

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