ID: ALA3115930

Max Phase: Preclinical

Molecular Formula: C76H121N17O19

Molecular Weight: 1576.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=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/C76H121N17O19/c1-9-11-12-13-14-15-16-17-21-28-59(96)91-62(43(3)4)73(108)87-52(31-34-77)65(100)81-40-60(97)83-57(41-94)71(106)89-56(38-48-39-80-50-27-23-22-26-49(48)50)70(105)90-58(42-95)72(107)86-53(32-35-78)66(101)85-54(33-36-79)67(102)88-55(37-47-24-19-18-20-25-47)69(104)84-51(29-30-61(98)99)68(103)92-63(44(5)6)74(109)93-64(45(7)10-2)75(110)82-46(8)76(111)112/h18-20,22-27,39,43-46,51-58,62-64,80,94-95H,9-17,21,28-38,40-42,77-79H2,1-8H3,(H,81,100)(H,82,110)(H,83,97)(H,84,104)(H,85,101)(H,86,107)(H,87,108)(H,88,102)(H,89,106)(H,90,105)(H,91,96)(H,92,103)(H,93,109)(H,98,99)(H,111,112)/t45-,46-,51-,52+,53-,54+,55-,56+,57+,58-,62+,63-,64+/m0/s1

Standard InChI Key:  PLCAYWJCESQEBF-ZAUGLNQOSA-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: 1576.90

Molecular Weight (Monoisotopic): 1575.9025

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