NA

ID: ALA3577604

PubChem CID: 122177887

Max Phase: Preclinical

Molecular Formula: C69H106N16O15S5

Molecular Weight: 1560.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](N)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

Standard InChI:  InChI=1S/C69H106N16O15S5/c70-32-18-16-30-60(75)43-81(101(91,92)37-34-72)49-67(88)79-63(41-56-22-8-2-9-23-56)47-85(105(99,100)54-59-28-14-5-15-29-59)52-69(90)78-62(40-55-20-6-1-7-21-55)45-83(103(95,96)39-36-74)50-68(89)80-64(42-57-24-10-3-11-25-57)46-84(104(97,98)53-58-26-12-4-13-27-58)51-66(87)77-61(31-17-19-33-71)44-82(48-65(76)86)102(93,94)38-35-73/h1-15,20-29,60-64H,16-19,30-54,70-75H2,(H2,76,86)(H,77,87)(H,78,90)(H,79,88)(H,80,89)/t60-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  GGLHIZLKEJTULT-JKVMRZCPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3577604

   ---

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: 1560.04

Molecular Weight (Monoisotopic): 1558.6627

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