Ac-Lys(N-epsilon-biotinoyl)-Ala-Ala-Bth-D-Thr(PO3H2)-Pip-Nal-Gln-NH2

ID: ALA219531

Chembl Id: CHEMBL219531

PubChem CID: 11615117

Max Phase: Preclinical

Molecular Formula: C63H86N13O16PS2

Molecular Weight: 1376.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)OP(=O)(O)O

Standard InChI:  InChI=1S/C63H86N13O16PS2/c1-34(68-58(83)44(69-37(4)77)18-11-13-27-66-52(79)22-10-9-21-50-54-47(33-95-50)73-63(88)75-54)56(81)67-35(2)57(82)71-46(31-41-32-94-49-20-8-7-17-42(41)49)60(85)74-53(36(3)92-93(89,90)91)62(87)76-28-14-12-19-48(76)61(86)72-45(59(84)70-43(55(65)80)25-26-51(64)78)30-38-23-24-39-15-5-6-16-40(39)29-38/h5-8,15-17,20,23-24,29,32,34-36,43-48,50,53-54H,9-14,18-19,21-22,25-28,30-31,33H2,1-4H3,(H2,64,78)(H2,65,80)(H,66,79)(H,67,81)(H,68,83)(H,69,77)(H,70,84)(H,71,82)(H,72,86)(H,74,85)(H2,73,75,88)(H2,89,90,91)/t34-,35-,36+,43-,44-,45-,46-,47-,48-,50-,53+,54-/m0/s1

Standard InChI Key:  PTUOLCYCLNKZCZ-ADNHQWDCSA-N

Alternative Forms

1. Parent:

   

   ALA219531

   Ac-Lys(N-epsilon-biotinoyl)-Ala-Ala-Bth-D-Thr(PO3H2)-Pip-Nal-Gln-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1376.56

Molecular Weight (Monoisotopic): 1375.5495

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References

1. Wildemann D, Erdmann F, Alvarez BH, Stoller G, Zhou XZ, Fanghänel J, Schutkowski M, Lu KP, Fischer G..  (2006)  Nanomolar inhibitors of the peptidyl prolyl cis/trans isomerase Pin1 from combinatorial peptide libraries.,  49  (7): [PMID:16570909] [10.1021/jm060036n]

Source

Source(1):

• Scientific Literature