Ac-Phe-D-Thr(PO3H2)-Pip-Nal-Gln-NH2

ID: ALA436759

Chembl Id: CHEMBL436759

PubChem CID: 44409555

Max Phase: Preclinical

Molecular Formula: C39H50N7O11P

Molecular Weight: 823.84

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)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/C39H50N7O11P/c1-23(57-58(54,55)56)34(45-37(51)30(42-24(2)47)21-25-10-4-3-5-11-25)39(53)46-19-9-8-14-32(46)38(52)44-31(36(50)43-29(35(41)49)17-18-33(40)48)22-26-15-16-27-12-6-7-13-28(27)20-26/h3-7,10-13,15-16,20,23,29-32,34H,8-9,14,17-19,21-22H2,1-2H3,(H2,40,48)(H2,41,49)(H,42,47)(H,43,50)(H,44,52)(H,45,51)(H2,54,55,56)/t23-,29-,30-,31-,32+,34+/m0/s1

Standard InChI Key:  KZSGJDBAWAUUMC-DHQPFQMDSA-N

Alternative Forms

1. Parent:

   

   ALA436759

   Ac-Phe-D-Thr(PO3H2)-Pip-Nal-Gln-NH2

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: 823.84

Molecular Weight (Monoisotopic): 823.3306

AlogP: 0.21

#Rotatable Bonds: 19

Polar Surface Area: 289.65

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.34

CX Basic pKa: 1.34

CX LogP: -0.61

CX LogD: -4.03

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.07

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