ID: ALA222751

Max Phase: Preclinical

Molecular Formula: C44H56N8O8S

Molecular Weight: 857.05

Molecule Type: Protein

Representations

Canonical SMILES:  C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCS)NC1=O

Standard InChI:  InChI=1S/C44H56N8O8S/c1-26(53)38-43(59)48-34(19-21-61)44(60)52(2)37(23-27-10-4-3-5-11-27)42(58)50-35(22-28-15-17-30(54)18-16-28)40(56)49-36(24-29-25-46-32-13-7-6-12-31(29)32)41(57)47-33(39(55)51-38)14-8-9-20-45/h3-7,10-13,15-18,25-26,33-38,46,53-54,61H,8-9,14,19-24,45H2,1-2H3,(H,47,57)(H,48,59)(H,49,56)(H,50,58)(H,51,55)/t26-,33+,34+,35+,36+,37-,38+/m1/s1

Standard InChI Key:  RSBIFTVVLNINST-ULEKCXKUSA-N

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

Properties

Molecular Weight: 857.05

Molecular Weight (Monoisotopic): 856.3942

AlogP: 1.00

#Rotatable Bonds: 13

Polar Surface Area: 248.08

Molecular Species: BASE

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.31

CX Basic pKa: 9.94

CX LogP: 0.32

CX LogD: -1.01

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: 0.90

References

1. Cyr JE, Pearson DA, Wilson DM, Nelson CA, Guaraldi M, Azure MT, Lister-James J, Dinkelborg LM, Dean RT..  (2007)  Somatostatin receptor-binding peptides suitable for tumor radiotherapy with Re-188 or Re-186. Chemistry and initial biological studies.,  50  (6): [PMID:17315859] [10.1021/jm061290i]

Source

Source(1):

• Scientific Literature