NA

ID: ALA3577599

PubChem CID: 122177882

Max Phase: Preclinical

Molecular Formula: C122H173N23O24S8

Molecular Weight: 2602.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)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/C122H173N23O24S8/c123-63-35-31-59-107(129)75-138(172(158,159)91-101-47-19-5-20-48-101)84-119(150)135-112(72-98-41-13-2-14-42-98)80-143(175(164,165)94-104-53-25-8-26-54-104)87-116(147)132-109(61-33-37-65-125)77-141(171(156,157)70-68-128)86-121(152)136-113(73-99-43-15-3-16-44-99)81-144(176(166,167)95-105-55-27-9-28-56-105)89-118(149)133-110(62-34-38-66-126)78-142(174(162,163)93-103-51-23-7-24-52-103)90-122(153)137-114(74-100-45-17-4-18-46-100)82-145(177(168,169)96-106-57-29-10-30-58-106)88-117(148)131-108(60-32-36-64-124)76-140(170(154,155)69-67-127)85-120(151)134-111(71-97-39-11-1-12-40-97)79-139(83-115(130)146)173(160,161)92-102-49-21-6-22-50-102/h1-30,39-58,107-114H,31-38,59-96,123-129H2,(H2,130,146)(H,131,148)(H,132,147)(H,133,149)(H,134,151)(H,135,150)(H,136,152)(H,137,153)/t107-,108-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key:  UXPAPWAPQQFWNB-UKWJOZPGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577599

   ---

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: 2602.40

Molecular Weight (Monoisotopic): 2600.0790

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