Peptide analogue

ID: ALA440812

Chembl Id: CHEMBL440812

PubChem CID: 44367990

Max Phase: Preclinical

Molecular Formula: C64H87N9O25

Molecular Weight: 1382.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)CCC(=O)O)C2CCCCC2)C(O)C(C)O1

Standard InChI:  InChI=1S/C64H87N9O25/c1-27(2)18-36(59(90)68-35-20-46(97-29(4)52(35)83)98-41-22-64(95,42(78)26-76)21-33-48(41)56(87)50-49(54(33)85)53(84)32-12-9-13-40(96-5)47(32)55(50)86)69-60(91)37(24-74)71-58(89)34(14-15-43(65)79)67-63(94)51(30-10-7-6-8-11-30)72-61(92)38(25-75)70-57(88)28(3)66-62(93)39-19-31(77)23-73(39)44(80)16-17-45(81)82/h9,12-13,27-31,34-39,41,46,51-52,74-77,83,85,87,95H,6-8,10-11,14-26H2,1-5H3,(H2,65,79)(H,66,93)(H,67,94)(H,68,90)(H,69,91)(H,70,88)(H,71,89)(H,72,92)(H,81,82)/t28-,29?,31+,34-,35?,36-,37-,38-,39?,41-,46?,51-,52?,64-/m0/s1

Standard InChI Key:  ISBUCKKDYDMNBY-YSMAPQNESA-N

Alternative Forms

1. Parent:

   

   ALA440812

   4-[(4R)-2-[[(2S)-1-[[(2S)-1-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amin

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

Calculated Properties

Molecular Weight: 1382.44

Molecular Weight (Monoisotopic): 1381.5813

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References

1. Freidinger RM..  (2003)  Design and synthesis of novel bioactive peptides and peptidomimetics.,  46  (26): [PMID:14667208] [10.1021/jm030484k]

Source

Source(1):

• Scientific Literature