NA

ID: ALA3623784

Chembl Id: CHEMBL3623784

PubChem CID: 122192775

Max Phase: Preclinical

Molecular Formula: C59H95N19O19S2

Molecular Weight: 1438.66

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(C)C)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/C59H95N19O19S2/c1-7-27(4)43-53(92)70-34-24-98-99-25-35(71-54(93)44(28(5)80)72-41(84)22-65-46(85)31(20-39(60)82)67-51(90)36-13-9-17-76(36)56(95)32(21-40(61)83)68-49(34)88)50(89)75-45(29(6)81)55(94)66-30(12-8-16-64-59(62)63)47(86)69-33(23-79)48(87)73-42(26(2)3)58(97)78-19-11-15-38(78)57(96)77-18-10-14-37(77)52(91)74-43/h26-38,42-45,79-81H,7-25H2,1-6H3,(H2,60,82)(H2,61,83)(H,65,85)(H,66,94)(H,67,90)(H,68,88)(H,69,86)(H,70,92)(H,71,93)(H,72,84)(H,73,87)(H,74,91)(H,75,89)(H4,62,63,64)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  KGULBFKECBQOIF-WJERKLNMSA-N

Alternative Forms

1. Parent:

   

   ALA3623784

   ---

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: 1438.66

Molecular Weight (Monoisotopic): 1437.6493

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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]

Source

Source(1):

• Scientific Literature