NA

ID: ALA3577606

PubChem CID: 122177889

Max Phase: Preclinical

Molecular Formula: C100H145N21O21S7

Molecular Weight: 2201.86

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](N)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/C100H145N21O21S7/c101-47-27-25-45-88(63-116(69-94(108)122)144(131,132)54-50-104)109-95(123)73-120(148(139,140)77-85-41-21-7-22-42-85)67-92(60-82-35-15-4-16-36-82)114-99(127)72-118(146(135,136)56-52-106)65-90(58-80-31-11-2-12-32-80)111-100(128)75-121(149(141,142)78-86-43-23-8-24-44-86)68-93(61-83-37-17-5-18-38-83)113-98(126)71-117(145(133,134)55-51-105)64-89(46-26-28-48-102)110-96(124)74-119(147(137,138)76-84-39-19-6-20-40-84)66-91(59-81-33-13-3-14-34-81)112-97(125)70-115(143(129,130)53-49-103)62-87(107)57-79-29-9-1-10-30-79/h1-24,29-44,87-93H,25-28,45-78,101-107H2,(H2,108,122)(H,109,123)(H,110,124)(H,111,128)(H,112,125)(H,113,126)(H,114,127)/t87-,88-,89-,90-,91-,92-,93-/m0/s1

Standard InChI Key:  BHTUAZJZNTURIT-ITCGMJCESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577606

   ---

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: 2201.86

Molecular Weight (Monoisotopic): 2199.8969

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