ID: ALA3115756

Max Phase: Preclinical

Molecular Formula: C72H113N17O19

Molecular Weight: 1520.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C72H113N17O19/c1-9-11-12-13-17-24-55(92)87-58(39(3)4)69(104)83-48(27-30-73)61(96)77-36-56(93)79-53(37-90)67(102)85-52(34-44-35-76-46-23-19-18-22-45(44)46)66(101)86-54(38-91)68(103)82-49(28-31-74)62(97)81-50(29-32-75)63(98)84-51(33-43-20-15-14-16-21-43)65(100)80-47(25-26-57(94)95)64(99)88-59(40(5)6)70(105)89-60(41(7)10-2)71(106)78-42(8)72(107)108/h14-16,18-23,35,39-42,47-54,58-60,76,90-91H,9-13,17,24-34,36-38,73-75H2,1-8H3,(H,77,96)(H,78,106)(H,79,93)(H,80,100)(H,81,97)(H,82,103)(H,83,104)(H,84,98)(H,85,102)(H,86,101)(H,87,92)(H,88,99)(H,89,105)(H,94,95)(H,107,108)/t41-,42-,47-,48+,49-,50+,51-,52+,53+,54-,58+,59-,60+/m0/s1

Standard InChI Key:  UIADEIUIJBZENF-XMKRHESVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1520.80

Molecular Weight (Monoisotopic): 1519.8399

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. Cochrane SA, Lohans CT, Brandelli JR, Mulvey G, Armstrong GD, Vederas JC..  (2014)  Synthesis and structure-activity relationship studies of N-terminal analogues of the antimicrobial peptide tridecaptin A(1).,  57  (3): [PMID:24479847] [10.1021/jm401779d]

2. Ballantine RD, McCallion CE, Nassour E, Tokajian S, Cochrane SA..  (2019)  Tridecaptin-inspired antimicrobial peptides with activity against multidrug-resistant Gram-negative bacteria.,  10  (3): [PMID:31015912] [10.1039/C9MD00031C]

Source

Source(1):

• Scientific Literature