(2S,5S,8S,11S,14S)-2-((S)-2-((2S,3R)-1-((S)-1-((S)-4-amino-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1,4-dioxobutan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(3-guanidinopropyl)-5-((R)-1-hydroxyethyl)-8,14-bis(hydroxymethyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecyl dihydrogen phosphate

ID: ALA1784786

Chembl Id: CHEMBL1784786

PubChem CID: 54583400

Max Phase: Preclinical

Molecular Formula: C49H81N16O20P

Molecular Weight: 1245.25

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=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(N)=O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C49H81N16O20P/c1-24(68)37(63-44(77)33(22-67)61-40(73)29(14-9-17-55-49(53)54)58-43(76)32(21-66)56-26(3)70)47(80)62-34(23-85-86(82,83)84)48(81)65-18-10-15-35(65)45(78)64-38(25(2)69)46(79)60-30(19-27-11-5-4-6-12-27)41(74)59-31(20-36(51)71)42(75)57-28(39(52)72)13-7-8-16-50/h4-6,11-12,24-25,28-35,37-38,66-69H,7-10,13-23,50H2,1-3H3,(H2,51,71)(H2,52,72)(H,56,70)(H,57,75)(H,58,76)(H,59,74)(H,60,79)(H,61,73)(H,62,80)(H,63,77)(H,64,78)(H4,53,54,55)(H2,82,83,84)/t24-,25-,28+,29+,30+,31+,32+,33+,34+,35+,37+,38+/m1/s1

Standard InChI Key:  YZYXCHLAIZMPRW-IWJYOTEDSA-N

Alternative Forms

1. Parent:

   

   ALA1784786

   Ac-Ser-Arg-Ser-Thr-Ser(PO3H2)-Pro-Thr-Phe-Asn-Lys-NH2

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: 1245.25

Molecular Weight (Monoisotopic): 1244.5551

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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