3-[17,20-Dibenzyl-2-isobutyl-5-(2-methylsulfanyl-ethyl)-3,6,12,15,18,21,26-heptaoxo-1,4,7,13,16,19,22-heptaaza-tricyclo[21.2.1.0*7,11*]hexacos-24-en-14-yl]-propionamide

ID: ALA3349462

PubChem CID: 118718381

Max Phase: Preclinical

Molecular Formula: C43H56N8O8S

Molecular Weight: 845.04

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](CCC(N)=O)NC(=O)[C@H]3CCCN3C1=O)C2=O

Standard InChI:  InChI=1S/C43H56N8O8S/c1-26(2)23-35-41(57)47-31(19-22-60-3)43(59)50-20-10-15-34(50)40(56)45-29(16-17-36(44)52)37(53)48-33(25-28-13-8-5-9-14-28)39(55)49-32(24-27-11-6-4-7-12-27)38(54)46-30-18-21-51(35)42(30)58/h4-9,11-14,18,21,26,29-35H,10,15-17,19-20,22-25H2,1-3H3,(H2,44,52)(H,45,56)(H,46,54)(H,47,57)(H,48,53)(H,49,55)/t29-,30+,31-,32-,33-,34+,35-/m0/s1

Standard InChI Key:  MOLWLGMZNWLFFC-ZXOBPGEUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3349462

   ---

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: 845.04

Molecular Weight (Monoisotopic): 844.3942

AlogP: 0.69

#Rotatable Bonds: 12

Polar Surface Area: 229.21

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.33

CX Basic pKa: ┄

CX LogP: 0.57

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.18

Np Likeness Score: 0.38

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