ID: ALA2146973

Max Phase: Preclinical

Molecular Formula: C72H118N14O10

Molecular Weight: 1339.82

Molecule Type: Protein

Representations

Canonical SMILES:  CCCCCCCCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCCCCCCC)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O

Standard InChI:  InChI=1S/C72H118N14O10/c1-3-5-7-9-11-13-15-23-35-53-63(87)79-55(37-25-43-73)67(91)83-59(49-51-31-19-17-20-32-51)71(95)86-48-30-42-62(86)70(94)82-58(40-28-46-76)66(90)78-54(36-24-16-14-12-10-8-6-4-2)64(88)80-56(38-26-44-74)68(92)84-60(50-52-33-21-18-22-34-52)72(96)85-47-29-41-61(85)69(93)81-57(39-27-45-75)65(89)77-53/h17-22,31-34,53-62H,3-16,23-30,35-50,73-76H2,1-2H3,(H,77,89)(H,78,90)(H,79,87)(H,80,88)(H,81,93)(H,82,94)(H,83,91)(H,84,92)/t53-,54-,55-,56-,57-,58-,59+,60+,61-,62-/m0/s1

Standard InChI Key:  MWYWCKIHUSNXQE-WEMYNDRUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1339.82

Molecular Weight (Monoisotopic): 1338.9155

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. Kapoerchan VV, Knijnenburg AD, Keizer P, Spalburg E, de Neeling AJ, Mars-Groenendijk RH, Noort D, Otero JM, Llamas-Saiz AL, van Raaij MJ, van der Marel GA, Overkleeft HS, Overhand M..  (2012)  'Inverted' analogs of the antibiotic gramicidin S with an improved biological profile.,  20  (20): [PMID:22989907] [10.1016/j.bmc.2012.08.038]

Source

Source(1):

• Scientific Literature