NA

ID: ALA3577598

PubChem CID: 122177881

Max Phase: Preclinical

Molecular Formula: C124H175N23O25S8

Molecular Weight: 2644.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C124H175N23O25S8/c1-98(148)132-109(60-32-36-64-125)76-143(176(163,164)93-104-50-22-7-23-51-104)90-123(155)138-115(74-101-44-16-4-17-45-101)82-146(179(169,170)96-107-56-28-10-29-57-107)87-118(150)134-111(62-34-38-66-127)78-142(174(159,160)71-69-130)86-122(154)137-114(73-100-42-14-3-15-43-100)81-145(178(167,168)95-106-54-26-9-27-55-106)89-120(152)135-112(63-35-39-67-128)79-144(177(165,166)94-105-52-24-8-25-53-105)91-124(156)139-116(75-102-46-18-5-19-47-102)83-147(180(171,172)97-108-58-30-11-31-59-108)88-119(151)133-110(61-33-37-65-126)77-141(173(157,158)70-68-129)85-121(153)136-113(72-99-40-12-2-13-41-99)80-140(84-117(131)149)175(161,162)92-103-48-20-6-21-49-103/h2-31,40-59,109-116H,32-39,60-97,125-130H2,1H3,(H2,131,149)(H,132,148)(H,133,151)(H,134,150)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)/t109-,110-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  QRZBBIHMBPADTM-JXLIPFAKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577598

   ---

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: 2644.44

Molecular Weight (Monoisotopic): 2642.0895

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