(1R,6R,9S,12S,15S,18S,24S,30S,36S,39S,42S,45S,48S,54S,57S,62S)- 9,39-dibenzyl-15,30-bis[(2S)-butan-2-yl]-24-[(1R)-1- hydroxyethyl]-12-(hydroxymethyl)-42-[(4- hydroxyphenyl)methyl]-57-(1H-imidazol-5-ylmethyl)- 62-methyl- 8,11,14,17,23,26,29,32,35,38,41,44,47,53,56,59,61,64,67,70- icosaoxo-36,54-bis(propan-2-yl)-3,4-dithia- 7,10,13,16,22,25,28,31,34,37,40,43,46,52,55,58,60,63,66,69- icosaazatetracyclo[43.14.13.0^{18,22}.0^{48,52}]doheptacontane-6- carboxylic acid

ID: ALA1945675

PubChem CID: 57396162

Max Phase: Preclinical

Molecular Formula: C94H132N22O25S2

Molecular Weight: 2034.35

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O)C(=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/C94H132N22O25S2/c1-11-50(7)76-90(136)99-43-73(124)111-78(53(10)118)93(139)116-34-20-26-68(116)88(134)114-77(51(8)12-2)91(137)107-64(44-117)85(131)105-60(35-54-21-15-13-16-22-54)82(128)109-66(94(140)141)46-143-142-45-65-86(132)106-63(38-57-39-95-47-100-57)84(130)113-75(49(5)6)92(138)115-33-19-25-67(115)87(133)102-59(31-32-69(120)96-40-70(121)97-41-71(122)101-52(9)79(125)108-65)80(126)103-61(37-56-27-29-58(119)30-28-56)81(127)104-62(36-55-23-17-14-18-24-55)83(129)112-74(48(3)4)89(135)98-42-72(123)110-76/h13-18,21-24,27-30,39,47-53,59-68,74-78,117-119H,11-12,19-20,25-26,31-38,40-46H2,1-10H3,(H,95,100)(H,96,120)(H,97,121)(H,98,135)(H,99,136)(H,101,122)(H,102,133)(H,103,126)(H,104,127)(H,105,131)(H,106,132)(H,107,137)(H,108,125)(H,109,128)(H,110,123)(H,111,124)(H,112,129)(H,113,130)(H,114,134)(H,140,141)/t50-,51-,52-,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  IEYDWGJJXRYJMG-VSQZXEOZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1945675

   N(1)Gly-Gly-Ala-Cys(2)-His-Val-Pro-Glu(1)-Tyr-Phe-Val-Gly-Ile-Gly-Thr-Pro-Ile-Ser-Phe-Cys(2)-OH

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: 2034.35

Molecular Weight (Monoisotopic): 2032.9175

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