ID: ALA386769

Max Phase: Preclinical

Molecular Formula: C46H68N9O17P

Molecular Weight: 1050.07

Molecule Type: Small molecule

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](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(O)c1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C46H68N9O17P/c1-23(2)18-29(47)40(61)54-37(25(5)6)44(65)55-38(39(60)27-10-8-7-9-11-27)45(66)53-32(20-26-12-14-28(15-13-26)72-73(69,70)71)42(63)52-33(21-34(48)56)43(64)51-31(19-24(3)4)41(62)49-22-35(57)50-30(46(67)68)16-17-36(58)59/h7-15,23-25,29-33,37-39,60H,16-22,47H2,1-6H3,(H2,48,56)(H,49,62)(H,50,57)(H,51,64)(H,52,63)(H,53,66)(H,54,61)(H,55,65)(H,58,59)(H,67,68)(H2,69,70,71)/t29-,30-,31-,32-,33-,37-,38-,39?/m0/s1

Standard InChI Key:  VJTODLKBMXPXNU-CDYJNOTMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1050.07

Molecular Weight (Monoisotopic): 1049.4471

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