(S)-2-[2-((S)-2-{(S)-2-[(S)-2-{2-[(S)-2-((S)-2-Amino-4-methyl-pentanoylamino)-3-methyl-butyrylamino]-4-phenyl-butyrylamino}-3-(4-phosphonooxy-phenyl)-propionylamino]-3-carbamoyl-propionylamino}-4-methyl-pentanoylamino)-acetylamino]-pentanedioic acid

ID: ALA2371863

PubChem CID: 73351714

Max Phase: Preclinical

Molecular Formula: C47H70N9O16P

Molecular Weight: 1048.10

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Molfile:

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M  END

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

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: 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]

(S)-2-[2-((S)-2-{(S)-2-[(S)-2-{2-[(S)-2-((S)-2-Amino-4-methyl-pentanoylamino)-3-methyl-butyrylamino]-4-phenyl-butyrylamino}-3-(4-phosphonooxy-phenyl)-propionylamino]-3-carbamoyl-propionylamino}-4-methyl-pentanoylamino)-acetylamino]-pentanedioic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source