NA

ID: ALA3577595

PubChem CID: 122177878

Max Phase: Preclinical

Molecular Formula: C122H189N25O25S8

Molecular Weight: 2662.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C122H189N25O25S8/c1-98(148)132-107(58-26-34-66-123)74-141(174(159,160)91-100-44-12-3-13-45-100)83-116(150)134-109(60-28-36-68-125)76-143(176(163,164)93-102-48-16-5-17-49-102)85-118(152)136-111(62-30-38-70-127)78-145(178(167,168)95-104-52-20-7-21-53-104)87-120(154)138-113(64-32-40-72-129)80-147(180(171,172)97-106-56-24-9-25-57-106)89-122(156)139-114(65-33-41-73-130)81-146(179(169,170)96-105-54-22-8-23-55-105)88-121(155)137-112(63-31-39-71-128)79-144(177(165,166)94-103-50-18-6-19-51-103)86-119(153)135-110(61-29-37-69-126)77-142(175(161,162)92-101-46-14-4-15-47-101)84-117(151)133-108(59-27-35-67-124)75-140(82-115(131)149)173(157,158)90-99-42-10-2-11-43-99/h2-25,42-57,107-114H,26-41,58-97,123-130H2,1H3,(H2,131,149)(H,132,148)(H,133,151)(H,134,150)(H,135,153)(H,136,152)(H,137,155)(H,138,154)(H,139,156)/t107-,108-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  NYPHORAMWITLNT-UKWJOZPGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577595

   ---

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: 2662.54

Molecular Weight (Monoisotopic): 2660.2052

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. Li Y, Wu H, Teng P, Bai G, Lin X, Zuo X, Cao C, Cai J..  (2015)  Helical Antimicrobial Sulfono-γ-AApeptides.,  58  (11): [PMID:26020456] [10.1021/acs.jmedchem.5b00537]

Source

Source(1):

• Scientific Literature