(3S,6S,9S,12S,15S,18S,24R,29R,34aS)-29-amino-18-sec-butyl-12-(3-guanidinopropyl)-6,15-bis(4-hydroxybenzyl)-9-(hydroxymethyl)-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]dithianonaazacyclodotriacontine-24-carboxylic acid

ID: ALA4464577

Chembl Id: CHEMBL4464577

PubChem CID: 155530642

Max Phase: Preclinical

Molecular Formula: C49H71N13O14S2

Molecular Weight: 1130.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=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]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C49H71N13O14S2/c1-4-25(2)39-46(73)54-21-38(66)56-36(48(75)76)24-78-77-23-31(50)47(74)62-18-6-8-37(62)45(72)55-26(3)40(67)58-33(19-27-9-13-29(64)14-10-27)42(69)60-35(22-63)44(71)57-32(7-5-17-53-49(51)52)41(68)59-34(43(70)61-39)20-28-11-15-30(65)16-12-28/h9-16,25-26,31-37,39,63-65H,4-8,17-24,50H2,1-3H3,(H,54,73)(H,55,72)(H,56,66)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,70)(H,75,76)(H4,51,52,53)/t25-,26-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1

Standard InChI Key:  CCJVUWLRIGMAMZ-SZLYCLTDSA-N

Alternative Forms

1. Parent:

   

   ALA4464577

   ---

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: 1130.32

Molecular Weight (Monoisotopic): 1129.4685

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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