NA

ID: ALA3623776

Chembl Id: CHEMBL3623776

PubChem CID: 122192767

Max Phase: Preclinical

Molecular Formula: C60H97N19O19S2

Molecular Weight: 1452.68

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  PJWRVDWTVAOOQV-JWCAMHMTSA-N

Alternative Forms

1. Parent:

   

   ALA3623776

   ---

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

Calculated Properties

Molecular Weight: 1452.68

Molecular Weight (Monoisotopic): 1451.6650

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References

1. de Veer SJ, Wang CK, Harris JM, Craik DJ, Swedberg JE..  (2015)  Improving the Selectivity of Engineered Protease Inhibitors: Optimizing the P2 Prime Residue Using a Versatile Cyclic Peptide Library.,  58  (20): [PMID:26393374] [10.1021/acs.jmedchem.5b01148]

2. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ..  (2017)  Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold.,  60  (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509]

Source

Source(1):

• Scientific Literature