11,14-Dibenzyl-2-isobutyl-5-(2-methylsulfanyl-ethyl)-1,4,7,10,13,16-hexaaza-bicyclo[15.2.1]icos-18-ene-3,6,9,12,15,20-hexaone

ID: ALA3350013

PubChem CID: 118718708

Max Phase: Preclinical

Molecular Formula: C35H44N6O6S

Molecular Weight: 676.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC1=O)C2=O

Standard InChI:  InChI=1S/C35H44N6O6S/c1-22(2)18-29-34(46)38-25(15-17-48-3)31(43)36-21-30(42)37-27(19-23-10-6-4-7-11-23)32(44)40-28(20-24-12-8-5-9-13-24)33(45)39-26-14-16-41(29)35(26)47/h4-14,16,22,25-29H,15,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,38,46)(H,39,45)(H,40,44)/t25-,26+,27-,28-,29-/m0/s1

Standard InChI Key:  GYZOWTXNXFMUOK-YFXPIYGVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3350013

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 676.84

Molecular Weight (Monoisotopic): 676.3043

AlogP: 1.06

#Rotatable Bonds: 9

Polar Surface Area: 165.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.39

CX Basic pKa: ┄

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.27

Np Likeness Score: 0.63

References

1. Williams BJ, Curtis NR, McKnight AT, Maguire JJ, Young SC, Veber DF, Baker R..  (1993)  Cyclic peptides as selective tachykinin antagonists.,  36  (1): [PMID:7678430] [10.1021/jm00053a001]

Source

Source(1):

• Scientific Literature