ID: ALA2146970

Max Phase: Preclinical

Molecular Formula: C68H104N14O10

Molecular Weight: 1277.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(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](CC23CC4CC(CC(C4)C2)C3)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/C68H104N14O10/c1-67(2,3)40-53-61(87)73-47(20-10-26-69)57(83)77-51(35-42-16-6-4-7-17-42)65(91)82-31-15-25-56(82)64(90)76-50(23-13-29-72)60(86)80-54(41-68-37-44-32-45(38-68)34-46(33-44)39-68)62(88)74-48(21-11-27-70)58(84)78-52(36-43-18-8-5-9-19-43)66(92)81-30-14-24-55(81)63(89)75-49(22-12-28-71)59(85)79-53/h4-9,16-19,44-56H,10-15,20-41,69-72H2,1-3H3,(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,83)(H,78,84)(H,79,85)(H,80,86)/t44?,45?,46?,47-,48-,49-,50-,51+,52+,53-,54-,55-,56-,68?/m0/s1

Standard InChI Key:  YJYVWQABHRWNST-VLZCIJPCSA-N

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

Properties

Molecular Weight: 1277.67

Molecular Weight (Monoisotopic): 1276.8060

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