3-[(1R,4S,7S,10S,22S,28S,31S,34S,37R,40S,46S,49S,55S)- 31-benzyl-7-[(2S)-butan-2-yl]-22-(3- carbamimidamidopropyl)-34-[(4- hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)- 55-methyl- 3,6,9,15,18,21,24,27,30,33,36,39,45,48,51,54,57,60- octadecaoxo-28,46-bis(propan-2-yl)-62,63-dithia- 2,5,8,14,17,20,23,26,29,32,35,38,44,47,50,53,56,59- octadecaazatetracyclo[35.23.4.0^{10,14}.0^{40,44}]tetrahexacontan-4- yl]propanoic acid

ID: ALA1945676

PubChem CID: 57397978

Max Phase: Preclinical

Molecular Formula: C80H115N23O21S2

Molecular Weight: 1799.07

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C80H115N23O21S2/c1-8-43(6)66-78(123)94-50(24-25-63(110)111)70(115)97-54-38-125-126-39-55(98-75(120)57-19-14-28-103(57)79(124)65(42(4)5)100-73(118)53(31-47-32-83-40-90-47)93-61(108)35-86-67(112)44(7)91-59(106)34-88-69(54)114)74(119)96-51(30-46-20-22-48(104)23-21-46)71(116)95-52(29-45-15-10-9-11-16-45)72(117)99-64(41(2)3)77(122)89-36-60(107)92-49(17-12-26-84-80(81)82)68(113)87-33-58(105)85-37-62(109)102-27-13-18-56(102)76(121)101-66/h9-11,15-16,20-23,32,40-44,49-57,64-66,104H,8,12-14,17-19,24-31,33-39H2,1-7H3,(H,83,90)(H,85,105)(H,86,112)(H,87,113)(H,88,114)(H,89,122)(H,91,106)(H,92,107)(H,93,108)(H,94,123)(H,95,116)(H,96,119)(H,97,115)(H,98,120)(H,99,117)(H,100,118)(H,101,121)(H,110,111)(H4,81,82,84)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65-,66-/m0/s1

Standard InChI Key:  CDYWYPXEJXLKTB-ASKRSDSBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1945676

   cyclo[Ala-Gly-His-Val-Pro-Cys(1)-Tyr-Phe-Val-Gly-Arg-Gly-Gly-Pro-Ile-Glu-Cys(1)-Gly]

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1799.07

Molecular Weight (Monoisotopic): 1797.8079

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Soudy R, Wang L, Kaur K..  (2012)  Synthetic peptides derived from the sequence of a lasso peptide microcin J25 show antibacterial activity.,  20  (5): [PMID:22304849] [10.1016/j.bmc.2011.12.061]

Source

Source(1):

• Scientific Literature