(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-hydroxybutanoic acid

ID: ALA1784787

Chembl Id: CHEMBL1784787

PubChem CID: 54581408

Max Phase: Preclinical

Molecular Formula: C62H104N19O25P

Molecular Weight: 1546.60

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C62H104N19O25P/c1-6-29(2)45(66)57(97)76-39(26-82)54(94)71-35(17-12-22-69-62(67)68)50(90)75-40(27-83)55(95)78-46(30(3)84)59(99)77-41(28-106-107(103,104)105)60(100)81-23-13-18-42(81)56(96)79-47(31(4)85)58(98)74-37(24-33-14-8-7-9-15-33)52(92)73-38(25-44(65)88)53(93)70-34(16-10-11-21-63)49(89)72-36(19-20-43(64)87)51(91)80-48(32(5)86)61(101)102/h7-9,14-15,29-32,34-42,45-48,82-86H,6,10-13,16-28,63,66H2,1-5H3,(H2,64,87)(H2,65,88)(H,70,93)(H,71,94)(H,72,89)(H,73,92)(H,74,98)(H,75,90)(H,76,97)(H,77,99)(H,78,95)(H,79,96)(H,80,91)(H,101,102)(H4,67,68,69)(H2,103,104,105)/t29-,30+,31+,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  ZPCKFRDLLBPMKR-COYLPFMLSA-N

Alternative Forms

1. Parent:

   

   ALA1784787

   H-Ile-Ser-Arg-Ser-Thr-Ser(PO3H2)-Pro-Thr-Phe-Asn-Lys-Gln-Thr-OH

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

Calculated Properties

Molecular Weight: 1546.60

Molecular Weight (Monoisotopic): 1545.7188

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References

1. Yuan Z, Kumar EA, Kizhake S, Natarajan A..  (2011)  Structure-activity relationship studies to probe the phosphoprotein binding site on the carboxy terminal domains of the breast cancer susceptibility gene 1.,  54  (12): [PMID:21574625] [10.1021/jm1016413]

Source

Source(1):

• Scientific Literature