ID: ALA1946259

Max Phase: Preclinical

Molecular Formula: C56H72N12O19S

Molecular Weight: 1249.32

Molecule Type: Protein

Representations

Canonical SMILES:  CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O/N=C/c2ccc(-c3nc4ccccc4s3)o2)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C56H72N12O19S/c1-28(54(83)67-24-8-12-39(67)56(85)66-23-7-11-38(66)50(80)61-35(16-20-44(73)74)48(78)60-34(47(57)77)15-19-43(71)72)59-52(82)46(29(2)69)64-51(81)40-25-32(87-58-26-31-14-18-41(86-31)53-63-33-9-4-5-13-42(33)88-53)27-68(40)55(84)36(17-21-45(75)76)62-49(79)37-10-6-22-65(37)30(3)70/h4-5,9,13-14,18,26,28-29,32,34-40,46,69H,6-8,10-12,15-17,19-25,27H2,1-3H3,(H2,57,77)(H,59,82)(H,60,78)(H,61,80)(H,62,79)(H,64,81)(H,71,72)(H,73,74)(H,75,76)/b58-26+/t28-,29+,32+,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1

Standard InChI Key:  JITNBTBZPFEXKB-HZWCKNTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1249.32

Molecular Weight (Monoisotopic): 1248.4757

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. Kim SE, Liu F, Im YJ, Stephen AG, Fivash MJ, Waheed AA, Freed EO, Fisher RJ, Hurley JH, Burke TR..  (2011)  Elucidation of New Binding Interactions with the Tumor Susceptibility Gene 101 (Tsg101) Protein Using Modified HIV-1 Gag-p6 Derived Peptide Ligands.,  2  (5): [PMID:21643473] [10.1021/ml1002579]

Source

Source(1):

• Scientific Literature