TPQRARRRKKRW

ID: ALA503520

Chembl Id: CHEMBL503520

PubChem CID: 44584960

Max Phase: Preclinical

Molecular Formula: C70H123N31O15

Molecular Weight: 1638.96

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C70H123N31O15/c1-37(91-55(105)44(19-9-29-85-66(75)76)95-62(112)49(25-26-52(73)103)99-63(113)51-24-14-34-101(51)64(114)53(74)38(2)102)54(104)92-45(20-10-30-86-67(77)78)58(108)96-47(22-12-32-88-69(81)82)60(110)97-46(21-11-31-87-68(79)80)59(109)94-42(17-5-7-27-71)56(106)93-43(18-6-8-28-72)57(107)98-48(23-13-33-89-70(83)84)61(111)100-50(65(115)116)35-39-36-90-41-16-4-3-15-40(39)41/h3-4,15-16,36-38,42-51,53,90,102H,5-14,17-35,71-72,74H2,1-2H3,(H2,73,103)(H,91,105)(H,92,104)(H,93,106)(H,94,109)(H,95,112)(H,96,108)(H,97,110)(H,98,107)(H,99,113)(H,100,111)(H,115,116)(H4,75,76,85)(H4,77,78,86)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)/t37-,38+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,53-/m0/s1

Standard InChI Key:  ANHXASYJLDAVKI-LQAMOMGTSA-N

Alternative Forms

1. Parent:

   

   ALA503520

   Tpqrarrrkkrw

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: 1638.96

Molecular Weight (Monoisotopic): 1637.9815

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HBA: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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Np Likeness Score: ┄

References

1. Shiryaev SA, Remacle AG, Ratnikov BI, Nelson NA, Savinov AY, Wei G, Bottini M, Rega MF, Parent A, Desjardins R, Fugere M, Day R, Sabet M, Pellecchia M, Liddington RC, Smith JW, Mustelin T, Guiney DG, Lebl M, Strongin AY..  (2007)  Targeting host cell furin proprotein convertases as a therapeutic strategy against bacterial toxins and viral pathogens.,  282  (29): [PMID:17537721] [10.1074/jbc.m703847200]

Source

Source(1):

• Scientific Literature