11,14-Dibenzyl-2-isobutyl-8-methyl-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: ALA3349660

PubChem CID: 118718498

Max Phase: Preclinical

Molecular Formula: C36H46N6O6S

Molecular Weight: 690.87

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)[C@H](C)NC1=O)C2=O

Standard InChI:  InChI=1S/C36H46N6O6S/c1-22(2)19-30-35(47)38-26(16-18-49-4)32(44)37-23(3)31(43)40-28(20-24-11-7-5-8-12-24)34(46)41-29(21-25-13-9-6-10-14-25)33(45)39-27-15-17-42(30)36(27)48/h5-15,17,22-23,26-30H,16,18-21H2,1-4H3,(H,37,44)(H,38,47)(H,39,45)(H,40,43)(H,41,46)/t23-,26-,27+,28-,29-,30-/m0/s1

Standard InChI Key:  SMUMTHFOZMECNI-VNRVAFBPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3349660

   ---

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: 690.87

Molecular Weight (Monoisotopic): 690.3200

AlogP: 1.45

#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: 2.00

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.27

Np Likeness Score: 0.59

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