ID: ALA4522772

Max Phase: Preclinical

Molecular Formula: C53H76N14O16S2

Molecular Weight: 1229.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C53H76N14O16S2/c1-26(2)19-34-46(77)64-37(22-42(72)73)49(80)66-39(43(54)74)24-84-85-25-40(59-28(4)69)52(83)67-18-6-8-41(67)51(82)58-27(3)44(75)61-35(20-29-9-13-31(70)14-10-29)48(79)65-38(23-68)50(81)60-33(7-5-17-57-53(55)56)45(76)63-36(47(78)62-34)21-30-11-15-32(71)16-12-30/h9-16,26-27,33-41,68,70-71H,5-8,17-25H2,1-4H3,(H2,54,74)(H,58,82)(H,59,69)(H,60,81)(H,61,75)(H,62,78)(H,63,76)(H,64,77)(H,65,79)(H,66,80)(H,72,73)(H4,55,56,57)/t27-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  CJDDQXAFRANGRP-SUMWPZCCSA-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: 1229.41

Molecular Weight (Monoisotopic): 1228.5005

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. Wang D, Yang Y, Jiang L, Wang Y, Li J, Andreasen PA, Chen Z, Huang M, Xu P..  (2019)  Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides.,  62  (4): [PMID:30707839] [10.1021/acs.jmedchem.8b01908]

Source

Source(1):

• Scientific Literature