[3-{2-[(3,5-Dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}-N-(2-{2-[2-(2-{[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]amino}ethoxy)ethoxy]ethoxy}ethyl)propanamidato](difluoro)borone

ID: ALA4465866

Chembl Id: CHEMBL4465866

PubChem CID: 155531579

Max Phase: Preclinical

Molecular Formula: C49H54BF2N7O7

Molecular Weight: 901.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C49H54BF2N7O7/c1-29-25-30(2)58-39(29)26-32-14-13-31(59(32)50(58,51)52)15-16-40(60)54-18-20-64-22-24-65-23-21-63-19-17-53-36-27-41-56-37-11-7-5-9-33(37)43-44-35(28-55-48(44)61)42-34-10-6-8-12-38(34)57(46(42)45(43)56)49(3,66-41)47(36)62-4/h5-14,25-26,36,41,47,53H,15-24,27-28H2,1-4H3,(H,54,60)(H,55,61)/t36-,41-,47-,49+/m1/s1

Standard InChI Key:  NXSJMRCTGYTSTK-SQHKIPTKSA-N

Alternative Forms

1. Parent:

   

   ALA4465866

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 901.82

Molecular Weight (Monoisotopic): 901.4146

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References

1. Hirozane Y, Toyofuku M, Yogo T, Tanaka Y, Sameshima T, Miyahisa I, Yoshikawa M..  (2019)  Structure-based rational design of staurosporine-based fluorescent probe with broad-ranging kinase affinity for kinase panel application.,  29  (21): [PMID:31526603] [10.1016/j.bmcl.2019.126641]

Source

Source(1):

• Scientific Literature