Microcin J25

ID: ALA1945674

PubChem CID: 57397977

Max Phase: Preclinical

Molecular Formula: C101H139N23O27

Molecular Weight: 2107.36

Molecule Type: Protein

Names and Identifiers

Synonyms: Microcin J25 | CHEMBL1945674

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]1CCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)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](Cc1ccc(O)cc1)C(=O)NCC(=O)O)[C@@H](C)CC)[C@@H](C)O

Standard InChI:  InChI=1S/C101H139N23O27/c1-11-55(7)84(98(148)107-49-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(88(138)108-50-81(135)136)41-61-27-31-64(127)32-28-61)118-79(133)48-106-97(147)82(53(3)4)120-92(142)70(40-60-23-17-14-18-24-60)115-91(141)69(42-62-29-33-65(128)34-30-62)114-89(139)66-35-36-75(129)103-45-76(130)104-46-77(131)110-57(9)87(137)105-47-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,129)(H,104,130)(H,105,137)(H,106,147)(H,107,148)(H,108,138)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136)/t55-,56-,57-,58+,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-,84-,85-,86-/m0/s1

Standard InChI Key:  FRJVEVHOMWPHHN-UBTJVNBSSA-N

Molfile:  

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 82 84  1  0
 84 83  2  0
 82 85  1  0
 85 86  1  6
 85 87  1  0
 87 88  1  0
 89 90  1  0
 90 92  1  0
 92 91  2  0
 94 93  1  6
 94 96  1  0
 96 95  2  0
 94 97  1  0
 97 98  1  6
 97 99  1  0
100101  1  0
101103  1  6
103102  2  0
101104  1  0
105106  1  0
106104  1  0
105100  1  0
108107  1  1
108110  1  0
110109  2  0
108111  1  0
111112  1  6
111113  1  0
113114  1  0
116115  1  6
116118  1  0
118117  2  0
116119  1  0
119120  1  0
122121  1  1
122124  1  0
124123  2  0
122125  1  0
125127  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131126  1  0
133132  1  6
133135  1  0
135134  2  0
133136  1  0
136138  1  0
137138  2  0
138139  1  0
139140  2  0
140141  1  0
141142  2  0
142137  1  0
141143  1  0
144145  1  0
145147  1  0
147146  2  0
 46149  1  0
149150  1  0
150151  2  0
150  1  1  0
 36152  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA1945674

   MICROCIN J25

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: 2107.36

Molecular Weight (Monoisotopic): 2106.0211

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