benzyl (7R,10S,13S,16S)-7-((S)-1-amino-6-(oxazole-5-carboxamido)-1-oxohexan-2-ylcarbamoyl)-13-((S)-1-hydroxyethyl)-2-imino-10-methyl-9,12,15-trioxo-1,3,8,11,14-pentaazacycloicosan-16-ylcarbamate

ID: ALA4850575

PubChem CID: 154815507

Max Phase: Preclinical

Molecular Formula: C37H55N11O10

Molecular Weight: 813.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C37H55N11O10/c1-22-31(51)46-26(32(52)45-25(30(38)50)13-6-8-16-41-34(54)28-19-40-21-58-28)15-10-18-43-36(39)42-17-9-7-14-27(33(53)48-29(23(2)49)35(55)44-22)47-37(56)57-20-24-11-4-3-5-12-24/h3-5,11-12,19,21-23,25-27,29,49H,6-10,13-18,20H2,1-2H3,(H2,38,50)(H,41,54)(H,44,55)(H,45,52)(H,46,51)(H,47,56)(H,48,53)(H3,39,42,43)/t22-,23-,25-,26+,27-,29-/m0/s1

Standard InChI Key:  VFXVWVOWASHEBB-XKDOBVCESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4850575

   ---

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: 813.91

Molecular Weight (Monoisotopic): 813.4133

AlogP: -1.23

#Rotatable Bonds: 13

Polar Surface Area: 321.09

Molecular Species: BASE

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 12.00

CX LogP: -3.37

CX LogD: -5.14

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: 0.38

References

1. Jiang Y, Liu S, Tian G, Cheung HJH, Li X, Li XD..  (2021)  Concise solid-phase synthesis enables derivatisation of YEATS domain cyclopeptide inhibitors for improved cellular uptake.,  45  [PMID:34364221] [10.1016/j.bmc.2021.116342]

Source

Source(1):

• Scientific Literature