ID: ALA3133376

Max Phase: Preclinical

Molecular Formula: C64H85N19O16S4

Molecular Weight: 1504.77

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)CSSC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2

Standard InChI:  InChI=1S/C64H85N19O16S4/c1-6-30(2)51-64(99)75-42(15-16-50(85)86)57(92)78-45(19-36-22-67-28-70-36)60(95)79-46(20-37-23-68-29-71-37)61(96)81-48-26-102-103-27-49(63(98)83-51)82-59(94)43(17-34-11-13-38(84)14-12-34)76-54(89)32(4)72-53(88)31(3)73-56(91)40(65)24-100-101-25-47(52(66)87)80-55(90)33(5)74-58(93)44(77-62(48)97)18-35-21-69-41-10-8-7-9-39(35)41/h7-14,21-23,28-33,40,42-49,51,69,84H,6,15-20,24-27,65H2,1-5H3,(H2,66,87)(H,67,70)(H,68,71)(H,72,88)(H,73,91)(H,74,93)(H,75,99)(H,76,89)(H,77,97)(H,78,92)(H,79,95)(H,80,90)(H,81,96)(H,82,94)(H,83,98)(H,85,86)/t30-,31-,32-,33-,40-,42-,43-,44-,45-,46-,47-,48-,49-,51-/m0/s1

Standard InChI Key:  CSJQBWRBRLXMTL-ZWJMCFBWSA-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: 1504.77

Molecular Weight (Monoisotopic): 1503.5305

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