NA

ID: ALA3577605

PubChem CID: 122177888

Max Phase: Preclinical

Molecular Formula: C87H126N18O18S6

Molecular Weight: 1904.48

Molecule Type: Small molecule

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](N)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C87H126N18O18S6/c88-42-24-22-40-77(55-101(60-82(94)106)124(112,113)47-44-90)95-84(108)64-104(128(120,121)67-74-36-18-6-19-37-74)58-80(52-71-30-12-3-13-31-71)99-86(110)63-103(126(116,117)49-46-92)57-79(51-70-28-10-2-11-29-70)97-87(111)65-105(129(122,123)68-75-38-20-7-21-39-75)59-81(53-72-32-14-4-15-33-72)98-85(109)62-102(125(114,115)48-45-91)56-78(41-23-25-43-89)96-83(107)61-100(54-76(93)50-69-26-8-1-9-27-69)127(118,119)66-73-34-16-5-17-35-73/h1-21,26-39,76-81H,22-25,40-68,88-93H2,(H2,94,106)(H,95,108)(H,96,107)(H,97,111)(H,98,109)(H,99,110)/t76-,77-,78-,79-,80-,81-/m0/s1

Standard InChI Key:  MCBOWRRPZMRVKQ-BMXVAGMKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577605

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1904.48

Molecular Weight (Monoisotopic): 1902.7822

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