Cystapep 1

ID: ALA3893408

PubChem CID: 134136296

Max Phase: Preclinical

Molecular Formula: C31H42N6O7

Molecular Weight: 550.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)NC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C29H38N6O5.C2H4O2/c1-20(2)18-24(27(38)35-25(36)16-15-21-10-5-3-6-11-21)33-26(37)23(14-9-17-32-28(30)31)34-29(39)40-19-22-12-7-4-8-13-22;1-2(3)4/h3-8,10-13,15-16,20,23-24H,9,14,17-19H2,1-2H3,(H,33,37)(H,34,39)(H4,30,31,32)(H,35,36,38);1H3,(H,3,4)/b16-15+;/t23-,24-;/m0./s1

Standard InChI Key:  FQDOVSMWQQHNEI-NIXBXIHNSA-N

Molfile:  

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M  END

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: 550.66

Molecular Weight (Monoisotopic): 550.2904

AlogP: 2.43

#Rotatable Bonds: 14

Polar Surface Area: 175.50

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.63

CX Basic pKa: 12.03

CX LogP: 2.20

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.09

Np Likeness Score: -0.07

References

1. Pikuła M, Smużyńska M, Krzystyniak A, Zieliński M, Langa P, Deptuła M, Schumacher A, Łata J, Cichorek M, Grubb A, Trzonkowski P, Kasprzykowski F, Rodziewicz-Motowidło S..  (2017)  Cystatin C peptidomimetic derivative with antimicrobial properties as a potential compound against wound infections.,  25  (4): [PMID:28110818] [10.1016/j.bmc.2017.01.004]

Source

Source(1):

• Scientific Literature