ID: ALA3133367

Max Phase: Preclinical

Molecular Formula: C72H90N18O18S2

Molecular Weight: 1559.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C/C=C/C[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N2

Standard InChI:  InChI=1S/C72H90N18O18S2/c1-36(2)58-70(105)79-37(3)60(95)83-51(25-40-18-20-44(92)21-19-40)65(100)80-48-16-10-11-17-49(63(98)85-53(26-41-29-76-47-15-9-8-14-45(41)47)69(104)90-59(38(4)91)71(106)88-56(72(107)108)33-110-109-32-46(73)61(96)89-58)81-67(102)54(27-42-30-74-34-77-42)87-68(103)55(28-43-31-75-35-78-43)86-64(99)50(22-23-57(93)94)82-66(101)52(84-62(48)97)24-39-12-6-5-7-13-39/h5-15,18-21,29-31,34-38,46,48-56,58-59,76,91-92H,16-17,22-28,32-33,73H2,1-4H3,(H,74,77)(H,75,78)(H,79,105)(H,80,100)(H,81,102)(H,82,101)(H,83,95)(H,84,97)(H,85,98)(H,86,99)(H,87,103)(H,88,106)(H,89,96)(H,90,104)(H,93,94)(H,107,108)/b11-10+/t37-,38+,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1

Standard InChI Key:  LYUFVBMJWDKHPH-NXXAEVANSA-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: 1559.75

Molecular Weight (Monoisotopic): 1558.6122

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. Meinander K, Weisell J, Pakkala M, Tadd AC, Hekim C, Kallionpaa R, Widell K, Stenman U, Koistinen H, Narvanen A, Vepsalainen J, Luthman K, Wallen EAA.  (2013)  Pseudopeptides with a centrally positioned alkene-based disulphide bridge mimetic stimulate kallikrein-related peptidase 3 activity,  4  (3): [10.1039/C3MD20292E]

Source

Source(1):

• Scientific Literature