(3S,6S,9S,12S)-1-((S)-1-((3S,6S,9S,15S,21S)-1-((3R,8R,14S,20S,23S,28aS)-8-amino-20-(4-aminobutyl)-23-isopropyl-14-methyl-1,9,12,15,18,21,24-heptaoxohexacosahydropyrrolo[2,1-g][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-3-yl)-6-benzyl-15-sec-butyl-3-(4-hydroxybenzyl)-21-((R)-1-hydroxyethyl)-9-isopropyl-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazadocosane)pyrrolidin-2-yl)-9-benzyl-3-sec-butyl-12-(2-carboxyethyl)-6-(hydroxymethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid

ID: ALA1945677

PubChem CID: 57390880

Max Phase: Preclinical

Molecular Formula: C96H142N22O27S2

Molecular Weight: 2100.45

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)O

Standard InChI:  InChI=1S/C96H142N22O27S2/c1-11-52(7)78(93(142)102-45-73(125)113-80(55(10)120)96(145)118-38-22-29-69(118)91(140)116-79(53(8)12-2)94(143)110-66(47-119)88(137)108-63(39-56-23-15-13-16-24-56)85(134)106-62(34-35-74(126)127)83(132)103-46-75(128)129)112-72(124)44-101-92(141)76(50(3)4)114-87(136)65(40-57-25-17-14-18-26-57)107-86(135)64(41-58-30-32-59(121)33-31-58)109-89(138)67-49-147-146-48-60(98)82(131)100-42-70(122)104-54(9)81(130)99-43-71(123)105-61(27-19-20-36-97)84(133)115-77(51(5)6)95(144)117-37-21-28-68(117)90(139)111-67/h13-18,23-26,30-33,50-55,60-69,76-80,119-121H,11-12,19-22,27-29,34-49,97-98H2,1-10H3,(H,99,130)(H,100,131)(H,101,141)(H,102,142)(H,103,132)(H,104,122)(H,105,123)(H,106,134)(H,107,135)(H,108,137)(H,109,138)(H,110,143)(H,111,139)(H,112,124)(H,113,125)(H,114,136)(H,115,133)(H,116,140)(H,126,127)(H,128,129)/t52-,53-,54-,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,76-,77-,78-,79-,80-/m0/s1

Standard InChI Key:  OLLNJAULOFVKFF-GDLVQXJRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1945677

   H-Cys(1)-Gly-Ala-Gly-Lys-Val-Pro-Cys(1)-Tyr-Phe-Val-Gly-Ile-Gly-Thr-Pro-Ile-Ser-Phe-Glu-Gly-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: 2100.45

Molecular Weight (Monoisotopic): 2098.9856

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