ID: ALA2146963

Max Phase: Preclinical

Molecular Formula: C60H94N14O10

Molecular Weight: 1171.50

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)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](CC(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/C60H94N14O10/c1-37(2)33-45-55(79)65-41(21-11-27-61)53(77)71-47(35-39-17-7-5-8-18-39)59(83)74-32-16-26-50(74)58(82)68-44(24-14-30-64)52(76)70-46(34-38(3)4)56(80)66-42(22-12-28-62)54(78)72-48(36-40-19-9-6-10-20-40)60(84)73-31-15-25-49(73)57(81)67-43(23-13-29-63)51(75)69-45/h5-10,17-20,37-38,41-50H,11-16,21-36,61-64H2,1-4H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-/m0/s1

Standard InChI Key:  IXJNXHQZEDDPLD-KIFFCGDGSA-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: 1171.50

Molecular Weight (Monoisotopic): 1170.7277

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