ID: ALA2146961

Max Phase: Preclinical

Molecular Formula: C58H90N14O10

Molecular Weight: 1143.45

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[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](C(C)C)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/C58H90N14O10/c1-35(2)47-55(79)65-39(21-11-27-59)49(73)67-43(33-37-17-7-5-8-18-37)57(81)72-32-16-26-46(72)54(78)64-42(24-14-30-62)52(76)70-48(36(3)4)56(80)66-40(22-12-28-60)50(74)68-44(34-38-19-9-6-10-20-38)58(82)71-31-15-25-45(71)53(77)63-41(23-13-29-61)51(75)69-47/h5-10,17-20,35-36,39-48H,11-16,21-34,59-62H2,1-4H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,73)(H,68,74)(H,69,75)(H,70,76)/t39-,40-,41-,42-,43+,44+,45-,46-,47-,48-/m0/s1

Standard InChI Key:  SFLIGTSESRNYDE-KGEFARKQSA-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: 1143.45

Molecular Weight (Monoisotopic): 1142.6964

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