ID: ALA4550774

Max Phase: Preclinical

Molecular Formula: C87H139N27O22S

Molecular Weight: 1947.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C87H139N27O22S/c1-11-45(3)65(112-79(133)66(46(4)12-2)111-72(126)55(28-23-37-97-84(92)93)104-80(134)67(49(7)115)110-63(119)43-99-50(8)116)78(132)107-58(40-52-30-32-53(117)33-31-52)74(128)106-60(42-64(120)121)75(129)103-56(29-24-38-98-85(94)95)77(131)114-87(10)35-21-16-14-13-15-20-34-86(9,113-70(124)48(6)100-69(123)47(5)101-73(127)59(108-81(87)135)39-51-25-18-17-19-26-51)82(136)109-61(44-137)76(130)102-54(27-22-36-96-83(90)91)71(125)105-57(68(89)122)41-62(88)118/h13-14,17-19,25-26,30-33,45-49,54-61,65-67,115,117,137H,11-12,15-16,20-24,27-29,34-44H2,1-10H3,(H2,88,118)(H2,89,122)(H,99,116)(H,100,123)(H,101,127)(H,102,130)(H,103,129)(H,104,134)(H,105,125)(H,106,128)(H,107,132)(H,108,135)(H,109,136)(H,110,119)(H,111,126)(H,112,133)(H,113,124)(H,114,131)(H,120,121)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/b14-13-/t45-,46-,47-,48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,67-,86-,87-/m0/s1

Standard InChI Key:  QKBJFIXPMIIULT-ANUUCGHESA-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: 1947.30

Molecular Weight (Monoisotopic): 1946.0309

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. Gallagher EE, Song JM, Menon A, Mishra LD, Chmiel AF, Garner AL..  (2019)  Consideration of Binding Kinetics in the Design of Stapled Peptide Mimics of the Disordered Proteins Eukaryotic Translation Initiation Factor 4E-Binding Protein 1 and Eukaryotic Translation Initiation Factor 4G.,  62  (10): [PMID:31033289] [10.1021/acs.jmedchem.9b00068]

Source

Source(1):

• Scientific Literature