NA

ID: ALA3623782

Chembl Id: CHEMBL3623782

PubChem CID: 122192773

Max Phase: Preclinical

Molecular Formula: C60H98N22O19S2

Molecular Weight: 1495.71

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](CCCNC(=N)N)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/C60H98N22O19S2/c1-5-27(2)43-53(96)75-35-25-102-103-26-36(76-54(97)44(28(3)84)77-42(88)23-69-46(89)32(21-40(61)86)72-51(94)37-13-8-18-80(37)57(100)33(22-41(62)87)73-49(35)92)50(93)79-45(29(4)85)55(98)70-30(11-6-16-67-59(63)64)47(90)74-34(24-83)48(91)71-31(12-7-17-68-60(65)66)56(99)82-20-10-15-39(82)58(101)81-19-9-14-38(81)52(95)78-43/h27-39,43-45,83-85H,5-26H2,1-4H3,(H2,61,86)(H2,62,87)(H,69,89)(H,70,98)(H,71,91)(H,72,94)(H,73,92)(H,74,90)(H,75,96)(H,76,97)(H,77,88)(H,78,95)(H,79,93)(H4,63,64,67)(H4,65,66,68)/t27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-/m0/s1

Standard InChI Key:  UYYHWILULDLQBR-DNTFOILSSA-N

Alternative Forms

1. Parent:

   

   ALA3623782

   ---

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: 1495.71

Molecular Weight (Monoisotopic): 1494.6820

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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