ID: ALA2146969

Max Phase: Preclinical

Molecular Formula: C66H100N14O10

Molecular Weight: 1249.61

Molecule Type: Small molecule

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](C23CC4CC(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/C66H100N14O10/c1-65(2,3)53-61(87)73-45(20-10-26-67)55(81)75-49(35-40-16-6-4-7-17-40)63(89)80-31-15-25-52(80)60(86)72-48(23-13-29-70)58(84)78-54(66-37-42-32-43(38-66)34-44(33-42)39-66)62(88)74-46(21-11-27-68)56(82)76-50(36-41-18-8-5-9-19-41)64(90)79-30-14-24-51(79)59(85)71-47(22-12-28-69)57(83)77-53/h4-9,16-19,42-54H,10-15,20-39,67-70H2,1-3H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t42?,43?,44?,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+,66?/m0/s1

Standard InChI Key:  AULOTTGMOQIHAQ-HANYKBMQSA-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: 1249.61

Molecular Weight (Monoisotopic): 1248.7747

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