ID: ALA4081135

Max Phase: Preclinical

Molecular Formula: C42H86N28O8

Molecular Weight: 1111.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C42H86N28O8/c43-22(8-1-15-58-36(44)45)29(71)65-23(9-2-16-59-37(46)47)30(72)66-24(10-3-17-60-38(48)49)31(73)67-25(11-4-18-61-39(50)51)32(74)68-26(12-5-19-62-40(52)53)33(75)69-27(13-6-20-63-41(54)55)34(76)70-28(35(77)78)14-7-21-64-42(56)57/h22-28H,1-21,43H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)(H,77,78)(H4,44,45,58)(H4,46,47,59)(H4,48,49,60)(H4,50,51,61)(H4,52,53,62)(H4,54,55,63)(H4,56,57,64)/t22-,23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  YCEORMDTHWMXDU-RMIXPHLWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1111.34

Molecular Weight (Monoisotopic): 1110.7183

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. Eksteen JJ, Ausbacher D, Simon-Santamaria J, Stiberg T, Cavalcanti-Jacobsen C, Wushur I, Svendsen JS, Rekdal Ø..  (2017)  Iterative Design and in Vivo Evaluation of an Oncolytic Antilymphoma Peptide.,  60  (1): [PMID:28004928] [10.1021/acs.jmedchem.6b00839]

Source

Source(1):

• Scientific Literature