NA

ID: ALA3577597

PubChem CID: 122177880

Max Phase: Preclinical

Molecular Formula: C114H173N25O25S8

Molecular Weight: 2550.32

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)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN

Standard InChI:  InChI=1S/C114H173N25O25S8/c1-90(140)124-99(50-26-30-54-115)70-133(165(149,150)62-58-119)79-111(145)129-104(67-92-36-12-3-13-37-92)75-137(170(159,160)87-96-44-20-7-21-45-96)83-108(142)126-101(52-28-32-56-117)72-135(167(153,154)64-60-121)81-113(147)131-106(69-94-40-16-5-17-41-94)77-139(172(163,164)89-98-48-24-9-25-49-98)85-110(144)127-102(53-29-33-57-118)73-136(168(155,156)65-61-122)82-114(148)130-105(68-93-38-14-4-15-39-93)76-138(171(161,162)88-97-46-22-8-23-47-97)84-109(143)125-100(51-27-31-55-116)71-134(166(151,152)63-59-120)80-112(146)128-103(66-91-34-10-2-11-35-91)74-132(78-107(123)141)169(157,158)86-95-42-18-6-19-43-95/h2-25,34-49,99-106H,26-33,50-89,115-122H2,1H3,(H2,123,141)(H,124,140)(H,125,143)(H,126,142)(H,127,144)(H,128,146)(H,129,145)(H,130,148)(H,131,147)/t99-,100-,101-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  GOFFCTUYQRMCRN-HVRUXEPKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577597

   ---

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: 2550.32

Molecular Weight (Monoisotopic): 2548.0800

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