ID: ALA2146962

Max Phase: Preclinical

Molecular Formula: C59H92N14O10

Molecular Weight: 1157.47

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)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/C59H92N14O10/c1-36(2)47-55(80)66-39(22-12-28-60)49(74)68-43(34-37-18-8-6-9-19-37)57(82)73-33-17-27-46(73)54(79)65-42(25-15-31-63)52(77)71-48(59(3,4)5)56(81)67-40(23-13-29-61)50(75)69-44(35-38-20-10-7-11-21-38)58(83)72-32-16-26-45(72)53(78)64-41(24-14-30-62)51(76)70-47/h6-11,18-21,36,39-48H,12-17,22-35,60-63H2,1-5H3,(H,64,78)(H,65,79)(H,66,80)(H,67,81)(H,68,74)(H,69,75)(H,70,76)(H,71,77)/t39-,40-,41-,42-,43+,44+,45-,46-,47-,48+/m0/s1

Standard InChI Key:  MEYNQSGIZGSCTM-RDDLQERESA-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: 1157.47

Molecular Weight (Monoisotopic): 1156.7121

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