ID: ALA2146972

Max Phase: Preclinical

Molecular Formula: C74H110N14O10

Molecular Weight: 1355.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCC[C@@H]1NC(=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)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C74H110N14O10/c75-23-7-17-53-63(89)83-57(35-45-13-3-1-4-14-45)71(97)87-27-11-21-61(87)69(95)81-55(19-9-25-77)65(91)86-60(44-74-40-50-32-51(41-74)34-52(33-50)42-74)68(94)80-54(18-8-24-76)64(90)84-58(36-46-15-5-2-6-16-46)72(98)88-28-12-22-62(88)70(96)82-56(20-10-26-78)66(92)85-59(67(93)79-53)43-73-37-47-29-48(38-73)31-49(30-47)39-73/h1-6,13-16,47-62H,7-12,17-44,75-78H2,(H,79,93)(H,80,94)(H,81,95)(H,82,96)(H,83,89)(H,84,90)(H,85,92)(H,86,91)/t47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,73?,74?/m0/s1

Standard InChI Key:  QVCKFPUPDMOCKJ-JJIWIEPSSA-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: 1355.78

Molecular Weight (Monoisotopic): 1354.8529

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