N-((S)-6-amino-1-(2-amino-N-(2-amino-2-oxoethyl)ethylsulfonamido)hexan-2-yl)-2-(N-((S)-2-amino-3-phenylpropyl)-1-phenylmethylsulfonamido)acetamide

ID: ALA3577602

PubChem CID: 122177885

Max Phase: Preclinical

Molecular Formula: C28H45N7O6S2

Molecular Weight: 639.85

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

Standard InChI:  InChI=1S/C28H45N7O6S2/c29-14-8-7-13-26(19-35(20-27(32)36)42(38,39)16-15-30)33-28(37)21-34(18-25(31)17-23-9-3-1-4-10-23)43(40,41)22-24-11-5-2-6-12-24/h1-6,9-12,25-26H,7-8,13-22,29-31H2,(H2,32,36)(H,33,37)/t25-,26-/m0/s1

Standard InChI Key:  GSAFCXPFXFSFOB-UIOOFZCWSA-N

Molfile:  

     RDKit          2D

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  6 36  1  0
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  1 39  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3577602

   ---

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: 639.85

Molecular Weight (Monoisotopic): 639.2873

AlogP: -0.92

#Rotatable Bonds: 21

Polar Surface Area: 225.01

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: -1.99

CX LogD: -6.95

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: -0.55

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