2-((3S,6S,9S,12S,15S,18S,21S,24R,29R,34aS)-29-acetamido-24-carbamoyl-12-(3-guanidinopropyl)-6,15-bis(4-hydroxybenzyl)-9-(hydroxymethyl)-18-isobutyl-3-methyl-1,4,7,10,13,16,19,22,30-nonaoxodotriacontahydropyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontin-21-yl)acetic acid

ID: ALA4522772

Chembl Id: CHEMBL4522772

PubChem CID: 155543617

Max Phase: Preclinical

Molecular Formula: C53H76N14O16S2

Molecular Weight: 1229.41

Molecule Type: Unknown

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA4522772

   ---

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

Calculated 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