N-((23S,26S)-23,27-dicyclohexyl-1-(4-(methoxymethyl)-1H-1,2,3-triazol-1-yl)-22,25-dioxo-3,6,9,12,15,18-hexaoxa-21,24-diazaheptacosan-26-yl)isoxazole-5-carboxamide

ID: ALA4778041

Chembl Id: CHEMBL4778041

PubChem CID: 162644186

Max Phase: Preclinical

Molecular Formula: C39H65N7O11

Molecular Weight: 807.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCc1cn(CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)C2CCCCC2)nn1

Standard InChI:  InChI=1S/C39H65N7O11/c1-50-30-33-29-46(45-44-33)15-17-52-19-21-54-23-25-56-27-26-55-24-22-53-20-18-51-16-14-40-39(49)36(32-10-6-3-7-11-32)43-37(47)34(28-31-8-4-2-5-9-31)42-38(48)35-12-13-41-57-35/h12-13,29,31-32,34,36H,2-11,14-28,30H2,1H3,(H,40,49)(H,42,48)(H,43,47)/t34-,36-/m0/s1

Standard InChI Key:  ZOKSBQKEZDOZHE-GIWKVKTRSA-N

Alternative Forms

1. Parent:

   

   ALA4778041

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 807.99

Molecular Weight (Monoisotopic): 807.4742

AlogP: 2.46

#Rotatable Bonds: 31

Polar Surface Area: 208.65

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: ┄

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 57

QED Weighted: 0.09

Np Likeness Score: -0.94

References

1. Majewski, Mark W., Gandhi, Disha M., Holyst, Trudy, Wang, Zhengli, Hernandez, Irene, Rosas, Ricardo, Zhu, Jieqing, Weiler, Hartmut, Dockendorff, Chris.  (2020)  Synthesis and initial pharmacology of dual-targeting ligands for putative complexes of integrin alphaVbeta3 and PAR2,  11  (8): [PMID:33479689] [10.1039/d0md00098a]

Source

Source(1):

• Scientific Literature