[9-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-[[(1S,2S)-1-[(3-fluoro-2-oxo-propyl)carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoyl]amino]-6-[[(2R)-5-guanidino-2-[[9-oxo-9-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-6-oxo-hexyl]carbamoyl]-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium

ID: ALA5176369

Chembl Id: CHEMBL5176369

PubChem CID: 168278125

Max Phase: Preclinical

Molecular Formula: C87H128FN26O15+

Molecular Weight: 1797.15

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1)C(N)=O)C(=O)NCC(=O)CF

Standard InChI:  InChI=1S/C87H127FN26O15/c1-7-52(2)74(83(126)102-50-56(115)49-88)110-71(118)34-33-70(117)106-64(21-14-16-37-98-79(122)63(22-17-38-99-85(90)91)105-69(116)25-11-9-8-10-12-26-72(119)113-42-44-114(45-43-113)77-60-35-41-96-76(60)103-51-104-77)80(123)108-66(24-19-40-101-87(94)95)82(125)109-65(23-18-39-100-86(92)93)81(124)107-62(75(89)120)20-13-15-36-97-78(121)53-27-30-57(61(46-53)84(127)128)73-58-31-28-54(111(3)4)47-67(58)129-68-48-55(112(5)6)29-32-59(68)73/h27-32,35,41,46-48,51-52,62-66,74H,7-26,33-34,36-40,42-45,49-50H2,1-6H3,(H24-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,116,117,118,120,121,122,123,124,125,126,127,128)/p+1/t52-,62+,63+,64-,65+,66+,74-/m0/s1

Standard InChI Key:  LGDVNMKDOPNNFQ-TZBUZGIYSA-O

Alternative Forms

1. Parent:

   

   ALA5176369

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1797.15

Molecular Weight (Monoisotopic): 1796.0031

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References

1. Sõrmus T, Lavogina D, Teearu A, Enkvist E, Uri A, Viht K..  (2022)  Construction of Covalent Bisubstrate Inhibitor of Protein Kinase Reacting with Cysteine Residue at Substrate-Binding Site.,  65  (16.0): [PMID:35960538] [10.1021/acs.jmedchem.2c00067]

Source

Source(1):

• Scientific Literature