ID: ALA3115754

Max Phase: Preclinical

Molecular Formula: C70H109N17O19

Molecular Weight: 1492.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCC(=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/C70H109N17O19/c1-9-11-13-22-53(90)85-56(37(3)4)67(102)81-46(25-28-71)59(94)75-34-54(91)77-51(35-88)65(100)83-50(32-42-33-74-44-21-17-16-20-43(42)44)64(99)84-52(36-89)66(101)80-47(26-29-72)60(95)79-48(27-30-73)61(96)82-49(31-41-18-14-12-15-19-41)63(98)78-45(23-24-55(92)93)62(97)86-57(38(5)6)68(103)87-58(39(7)10-2)69(104)76-40(8)70(105)106/h12,14-21,33,37-40,45-52,56-58,74,88-89H,9-11,13,22-32,34-36,71-73H2,1-8H3,(H,75,94)(H,76,104)(H,77,91)(H,78,98)(H,79,95)(H,80,101)(H,81,102)(H,82,96)(H,83,100)(H,84,99)(H,85,90)(H,86,97)(H,87,103)(H,92,93)(H,105,106)/t39-,40-,45-,46+,47-,48+,49-,50+,51+,52-,56+,57-,58+/m0/s1

Standard InChI Key:  INCWMXOZZHTHEX-IJWATOORSA-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: 1492.74

Molecular Weight (Monoisotopic): 1491.8086

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