ID: ALA3115755

Max Phase: Preclinical

Molecular Formula: C71H111N17O19

Molecular Weight: 1506.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCC(=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/C71H111N17O19/c1-9-11-12-16-23-54(91)86-57(38(3)4)68(103)82-47(26-29-72)60(95)76-35-55(92)78-52(36-89)66(101)84-51(33-43-34-75-45-22-18-17-21-44(43)45)65(100)85-53(37-90)67(102)81-48(27-30-73)61(96)80-49(28-31-74)62(97)83-50(32-42-19-14-13-15-20-42)64(99)79-46(24-25-56(93)94)63(98)87-58(39(5)6)69(104)88-59(40(7)10-2)70(105)77-41(8)71(106)107/h13-15,17-22,34,38-41,46-53,57-59,75,89-90H,9-12,16,23-33,35-37,72-74H2,1-8H3,(H,76,95)(H,77,105)(H,78,92)(H,79,99)(H,80,96)(H,81,102)(H,82,103)(H,83,97)(H,84,101)(H,85,100)(H,86,91)(H,87,98)(H,88,104)(H,93,94)(H,106,107)/t40-,41-,46-,47+,48-,49+,50-,51+,52+,53-,57+,58-,59+/m0/s1

Standard InChI Key:  KYEURUFGABDNRY-VCPQQGNGSA-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: 1506.77

Molecular Weight (Monoisotopic): 1505.8242

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]

Source

Source(1):

• Scientific Literature