ID: ALA2371862

Max Phase: Preclinical

Molecular Formula: C46H68N9O16P

Molecular Weight: 1034.07

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C46H68N9O16P/c1-6-7-13-31(51-45(65)39(26(4)5)55-40(60)30(47)21-27-11-9-8-10-12-27)42(62)53-34(22-28-14-16-29(17-15-28)71-72(68,69)70)43(63)54-35(23-36(48)56)44(64)52-33(20-25(2)3)41(61)49-24-37(57)50-32(46(66)67)18-19-38(58)59/h8-12,14-17,25-26,30-35,39H,6-7,13,18-24,47H2,1-5H3,(H2,48,56)(H,49,61)(H,50,57)(H,51,65)(H,52,64)(H,53,62)(H,54,63)(H,55,60)(H,58,59)(H,66,67)(H2,68,69,70)/t30-,31-,32-,33-,34-,35-,39-/m0/s1

Standard InChI Key:  ZVJIFHFNYXMXBP-GJWSKJNDSA-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: 1034.07

Molecular Weight (Monoisotopic): 1033.4522

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