ID: ALA2371863

Max Phase: Preclinical

Molecular Formula: C47H70N9O16P

Molecular Weight: 1048.10

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C47H70N9O16P/c1-25(2)20-31(48)41(61)56-40(27(5)6)46(66)52-32(17-14-28-10-8-7-9-11-28)43(63)54-35(22-29-12-15-30(16-13-29)72-73(69,70)71)44(64)55-36(23-37(49)57)45(65)53-34(21-26(3)4)42(62)50-24-38(58)51-33(47(67)68)18-19-39(59)60/h7-13,15-16,25-27,31-36,40H,14,17-24,48H2,1-6H3,(H2,49,57)(H,50,62)(H,51,58)(H,52,66)(H,53,65)(H,54,63)(H,55,64)(H,56,61)(H,59,60)(H,67,68)(H2,69,70,71)/t31-,32-,33-,34-,35-,36-,40-/m0/s1

Standard InChI Key:  XDBVDEBDZQKGGP-GUZBTAMCSA-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: 1048.10

Molecular Weight (Monoisotopic): 1047.4678

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Imhof D, Wieligmann K, Hampel K, Nothmann D, Zoda MS, Schmidt-Arras D, Zacharias M, Böhmer FD, Reissmann S..  (2005)  Design and biological evaluation of linear and cyclic phosphopeptide ligands of the N-terminal SH2 domain of protein tyrosine phosphatase SHP-1.,  48  (5): [PMID:15743195] [10.1021/jm049151t]

Source

Source(1):

• Scientific Literature