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

ID: ALA3350016

PubChem CID: 118718709

Max Phase: Preclinical

Molecular Formula: C39H46N6O6S

Molecular Weight: 726.90

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@](C)(c3cccc4ccccc34)NC(=O)CNC1=O)C2=O

Standard InChI:  InChI=1S/C39H46N6O6S/c1-24(2)21-32-36(49)41-29(18-20-52-4)34(47)40-23-33(46)44-39(3,28-16-10-14-26-13-8-9-15-27(26)28)38(51)43-31(22-25-11-6-5-7-12-25)35(48)42-30-17-19-45(32)37(30)50/h5-17,19,24,29-32H,18,20-23H2,1-4H3,(H,40,47)(H,41,49)(H,42,48)(H,43,51)(H,44,46)/t29-,30+,31-,32-,39-/m0/s1

Standard InChI Key:  ZHHNYUHLHUHISY-ONOUUESASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3350016

   ---

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: 726.90

Molecular Weight (Monoisotopic): 726.3200

AlogP: 2.52

#Rotatable Bonds: 8

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: 10.31

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.24

Np Likeness Score: 0.50

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