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

ID: ALA5208880

Chembl Id: CHEMBL5208880

PubChem CID: 168294398

Max Phase: Preclinical

Molecular Formula: C33H46N4O4

Molecular Weight: 562.76

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H46N4O4/c1-5-6-7-8-9-18-34-29(38)23-36-19-10-11-20-37(24-30(39)35-33(2,3)4)32(41)28-17-13-15-26(22-28)25-14-12-16-27(21-25)31(36)40/h12-17,21-22H,5-11,18-20,23-24H2,1-4H3,(H,34,38)(H,35,39)

Standard InChI Key:  JMFYMMFABFDUFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208880

   ---

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: 562.76

Molecular Weight (Monoisotopic): 562.3519

AlogP: 5.03

#Rotatable Bonds: 10

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: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -0.72

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