NA

ID: ALA4586444

Chembl Id: CHEMBL4586444

PubChem CID: 155566937

Max Phase: Preclinical

Molecular Formula: C69H97N17O21S2

Molecular Weight: 1564.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C69H97N17O21S2/c1-4-35(2)54-64(103)81-46-33-108-109-34-47(80-57(96)40(14-8-24-72-69(70)71)74-51(90)31-73-56(95)43(30-53(93)94)76-62(101)48-15-9-25-84(48)67(106)44(78-60(46)99)29-37-12-6-5-7-13-37)61(100)83-55(36(3)88)65(104)77-42(28-38-18-20-39(89)21-19-38)58(97)79-45(32-87)59(98)75-41(22-23-52(91)92)66(105)86-27-11-17-50(86)68(107)85-26-10-16-49(85)63(102)82-54/h5-7,12-13,18-21,35-36,40-50,54-55,87-89H,4,8-11,14-17,22-34H2,1-3H3,(H,73,95)(H,74,90)(H,75,98)(H,76,101)(H,77,104)(H,78,99)(H,79,97)(H,80,96)(H,81,103)(H,82,102)(H,83,100)(H,91,92)(H,93,94)(H4,70,71,72)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-,55-/m0/s1

Standard InChI Key:  RSKAMAUHJHZMQX-ZFVVFXQTSA-N

Alternative Forms

1. Parent:

   

   ALA4586444

   ---

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: 1564.77

Molecular Weight (Monoisotopic): 1563.6486

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References

1. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ..  (2020)  Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors.,  63  (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811]

Source

Source(1):

• Scientific Literature