mersacidin

ID: ALA4524065

PubChem CID: 155543960

Max Phase: Preclinical

Molecular Formula: C80H120N20O21S4

Molecular Weight: 1826.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1NC(=O)C2NC(=O)[C@H](CC(C)C)NC(=O)C(NC(=O)[C@@H]3CSC(C)[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)C4NC(=O)[C@@H](N)CSC4C)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3)C(C)SC[C@@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N/C=C/SC2C

Standard InChI:  InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42?,43?,44?,45?,47+,48+,49+,50+,51+,52-,53+,54+,60+,61+,62?,63?,64?,65+/m1/s1

Standard InChI Key:  JSWKNDSDVHJUKY-QRALHQKBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4524065

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1826.23

Molecular Weight (Monoisotopic): 1824.7820

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. Barbosa J, Caetano T, Mendo S..  (2015)  Class I and Class II Lanthipeptides Produced by Bacillus spp.,  78  (11): [PMID:26448102] [10.1021/np500424y]

Source

Source(1):

• Scientific Literature