19-Benzyl-16-(1H-indol-3-ylmethyl)-2-isobutyl-5-(2-methylsulfanyl-ethyl)-1,4,7,15,18,21-hexaaza-bicyclo[20.2.1]pentacos-23-ene-3,6,14,17,20,25-hexaone

ID: ALA3349572

PubChem CID: 118718447

Max Phase: Preclinical

Molecular Formula: C42H55N7O6S

Molecular Weight: 786.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=CC(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCCCNC1=O)C2=O

Standard InChI:  InChI=1S/C42H55N7O6S/c1-27(2)23-36-41(54)46-32(19-22-56-3)38(51)43-20-12-5-4-9-17-37(50)45-35(25-29-26-44-31-16-11-10-15-30(29)31)40(53)48-34(24-28-13-7-6-8-14-28)39(52)47-33-18-21-49(36)42(33)55/h6-8,10-11,13-16,18,21,26-27,32-36,44H,4-5,9,12,17,19-20,22-25H2,1-3H3,(H,43,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)/t32-,33?,34-,35-,36-/m0/s1

Standard InChI Key:  WJJUVGVTGRRHFV-PXKRUONZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3349572

   ---

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: 786.01

Molecular Weight (Monoisotopic): 785.3935

AlogP: 3.50

#Rotatable Bonds: 9

Polar Surface Area: 181.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.49

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.19

Np Likeness Score: 0.46

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