NA

ID: ALA3577600

PubChem CID: 122177883

Max Phase: Preclinical

Molecular Formula: C120H167N23O25S8

Molecular Weight: 2588.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)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](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)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/C120H167N23O25S8/c1-94(144)128-107(68-95-36-12-2-13-37-95)76-140(173(161,162)90-101-48-24-8-25-49-101)88-119(151)131-108(69-96-38-14-3-15-39-96)77-138(171(157,158)66-62-125)84-117(149)135-111(72-99-44-20-6-21-45-99)80-142(175(165,166)92-103-52-28-10-29-53-103)87-115(147)130-106(57-33-35-59-122)75-137(170(155,156)65-61-124)83-116(148)133-112(73-100-46-22-7-23-47-100)81-143(176(167,168)93-104-54-30-11-31-55-104)89-120(152)132-109(70-97-40-16-4-17-41-97)78-139(172(159,160)67-63-126)85-118(150)134-110(71-98-42-18-5-19-43-98)79-141(174(163,164)91-102-50-26-9-27-51-102)86-114(146)129-105(56-32-34-58-121)74-136(82-113(127)145)169(153,154)64-60-123/h2-31,36-55,105-112H,32-35,56-93,121-126H2,1H3,(H2,127,145)(H,128,144)(H,129,146)(H,130,147)(H,131,151)(H,132,152)(H,133,148)(H,134,150)(H,135,149)/t105-,106-,107-,108-,109-,110-,111-,112-/m0/s1

Standard InChI Key:  UNSITNWQGAGTQT-AVKYRJSRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577600

   ---

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: 2588.33

Molecular Weight (Monoisotopic): 2586.0269

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