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

ID: ALA5171188

Chembl Id: CHEMBL5171188

PubChem CID: 168268902

Max Phase: Preclinical

Molecular Formula: C42H58N4O5

Molecular Weight: 698.95

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNC(=O)C(c1ccoc1)N1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2cccc(c2)C1=O

Standard InChI:  InChI=1S/C42H58N4O5/c1-5-6-7-8-9-10-11-12-13-14-24-43-39(48)38(36-23-27-51-31-36)46-26-16-15-25-45(30-37(47)44-42(2,3)4)40(49)34-21-17-19-32(28-34)33-20-18-22-35(29-33)41(46)50/h17-23,27-29,31,38H,5-16,24-26,30H2,1-4H3,(H,43,48)(H,44,47)

Standard InChI Key:  QZSPDDQGUXZMIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171188

   ---

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: 698.95

Molecular Weight (Monoisotopic): 698.4407

AlogP: 8.32

#Rotatable Bonds: 16

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: 7.42

CX LogD: 7.42

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -0.48

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