ID: ALA2146967

Max Phase: Preclinical

Molecular Formula: C65H98N14O10

Molecular Weight: 1235.59

Molecule Type: Small molecule

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](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/C65H98N14O10/c1-39(2)53-61(86)72-45(19-9-25-66)55(80)74-49(34-40-15-5-3-6-16-40)63(88)79-30-14-24-52(79)60(85)71-48(22-12-28-69)58(83)77-54(65-36-42-31-43(37-65)33-44(32-42)38-65)62(87)73-46(20-10-26-67)56(81)75-50(35-41-17-7-4-8-18-41)64(89)78-29-13-23-51(78)59(84)70-47(21-11-27-68)57(82)76-53/h3-8,15-18,39,42-54H,9-14,19-38,66-69H2,1-2H3,(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,81)(H,76,82)(H,77,83)/t42?,43?,44?,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,65?/m0/s1

Standard InChI Key:  RDBGEDJRWFALEZ-GJTFHWTASA-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: 1235.59

Molecular Weight (Monoisotopic): 1234.7590

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