rac-N-(tert-Butyl)-2-(9-(2-(dodecylamino)-2-oxoethyl)-14-hydroxy-3,10-dioxo-4,9-diaza-1,2(1,3)-dibenzenacyclodecaphane-4-yl)acetamide

ID: ALA5192482

Chembl Id: CHEMBL5192482

PubChem CID: 168287354

Max Phase: Preclinical

Molecular Formula: C36H52N4O5

Molecular Weight: 620.84

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=O)CN1CCCCN(CC(=O)NC(C)(C)C)C(=O)c2cccc(c2)-c2ccc(O)c(c2)C1=O

Standard InChI:  InChI=1S/C36H52N4O5/c1-5-6-7-8-9-10-11-12-20-37-32(42)25-40-22-14-13-21-39(26-33(43)38-36(2,3)4)34(44)29-17-15-16-27(23-29)28-18-19-31(41)30(24-28)35(40)45/h15-19,23-24,41H,5-14,20-22,25-26H2,1-4H3,(H,37,42)(H,38,43)

Standard InChI Key:  NNCLZEGMDQATJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192482

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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: 620.84

Molecular Weight (Monoisotopic): 620.3938

AlogP: 5.91

#Rotatable Bonds: 13

Polar Surface Area: 119.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.05

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.72

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -0.53

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