N-(tert-butyl)-2-(9-(2-(dodecylamino)-2-oxoethyl)-3,10-dioxo-4,9-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-yl)acetamide

ID: ALA5200073

Chembl Id: CHEMBL5200073

PubChem CID: 168290532

Max Phase: Preclinical

Molecular Formula: C38H56N4O4

Molecular Weight: 632.89

Names and Identifiers

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

Standard InChI:  InChI=1S/C38H56N4O4/c1-5-6-7-8-9-10-11-12-13-14-23-39-34(43)28-41-24-15-16-25-42(29-35(44)40-38(2,3)4)37(46)33-22-18-20-31(27-33)30-19-17-21-32(26-30)36(41)45/h17-22,26-27H,5-16,23-25,28-29H2,1-4H3,(H,39,43)(H,40,44)

Standard InChI Key:  MYEBQZWVKABEON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200073

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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: 632.89

Molecular Weight (Monoisotopic): 632.4302

AlogP: 6.98

#Rotatable Bonds: 15

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: 6.35

CX LogD: 6.35

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -0.64

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