NA

ID: ALA3577601

PubChem CID: 122177884

Max Phase: Preclinical

Molecular Formula: C118H165N23O24S8

Molecular Weight: 2546.29

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C118H165N23O24S8/c119-57-33-31-55-104(74-135(81-111(126)142)166(150,151)63-59-121)127-112(143)86-139(171(160,161)90-100-49-25-8-26-50-100)78-108(70-96-41-17-4-18-42-96)132-117(148)85-138(169(156,157)66-62-124)77-107(69-95-39-15-3-16-40-95)130-118(149)88-141(173(164,165)92-102-53-29-10-30-54-102)80-110(72-98-45-21-6-22-46-98)131-115(146)83-136(167(152,153)64-60-122)75-105(56-32-34-58-120)128-113(144)87-140(172(162,163)91-101-51-27-9-28-52-101)79-109(71-97-43-19-5-20-44-97)133-116(147)84-137(168(154,155)65-61-123)76-106(68-94-37-13-2-14-38-94)129-114(145)82-134(73-103(125)67-93-35-11-1-12-36-93)170(158,159)89-99-47-23-7-24-48-99/h1-30,35-54,103-110H,31-34,55-92,119-125H2,(H2,126,142)(H,127,143)(H,128,144)(H,129,145)(H,130,149)(H,131,146)(H,132,148)(H,133,147)/t103-,104-,105-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  ZQDVXJOPCRGGKO-SXMXVOGRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577601

   ---

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: 2546.29

Molecular Weight (Monoisotopic): 2544.0164

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