ID: ALA3115753

Max Phase: Preclinical

Molecular Formula: C68H105N17O19

Molecular Weight: 1464.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=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/C68H105N17O19/c1-9-16-51(88)83-54(35(3)4)65(100)79-44(23-26-69)57(92)73-32-52(89)75-49(33-86)63(98)81-48(30-40-31-72-42-20-15-14-19-41(40)42)62(97)82-50(34-87)64(99)78-45(24-27-70)58(93)77-46(25-28-71)59(94)80-47(29-39-17-12-11-13-18-39)61(96)76-43(21-22-53(90)91)60(95)84-55(36(5)6)66(101)85-56(37(7)10-2)67(102)74-38(8)68(103)104/h11-15,17-20,31,35-38,43-50,54-56,72,86-87H,9-10,16,21-30,32-34,69-71H2,1-8H3,(H,73,92)(H,74,102)(H,75,89)(H,76,96)(H,77,93)(H,78,99)(H,79,100)(H,80,94)(H,81,98)(H,82,97)(H,83,88)(H,84,95)(H,85,101)(H,90,91)(H,103,104)/t37-,38-,43-,44+,45-,46+,47-,48+,49+,50-,54+,55-,56+/m0/s1

Standard InChI Key:  LSOOWNONAHWZOB-FNBMTDIMSA-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: 1464.69

Molecular Weight (Monoisotopic): 1463.7773

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