Leucinostatin A2

ID: ALA4636478

Chembl Id: CHEMBL4636478

PubChem CID: 10351358

Max Phase: Preclinical

Molecular Formula: C62H109N11O12

Molecular Weight: 1200.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)/C=C/C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C

Standard InChI:  InChI=1S/C62H109N11O12/c1-21-39(9)26-27-49(76)73-34-41(11)33-47(73)55(81)66-46(32-40(10)24-23-25-43(74)22-2)53(79)68-50(51(77)38(7)8)56(82)70-61(15,16)58(84)67-44(30-36(3)4)52(78)65-45(31-37(5)6)54(80)69-62(17,18)59(85)71-60(13,14)57(83)63-29-28-48(75)64-42(12)35-72(19)20/h23,25-27,36-42,44-47,50-51,77H,21-22,24,28-35H2,1-20H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b25-23+,27-26+/t39-,40+,41-,42-,44-,45-,46-,47-,50-,51+/m0/s1

Standard InChI Key:  RBFIHWMPLNHELQ-YZYGMSOPSA-N

Alternative Forms

1. Parent:

   

   ALA4636478

   (2S,4S)-N-[(E,2S,4R)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl

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: 1200.62

Molecular Weight (Monoisotopic): 1199.8257

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References

1. Kil YS, Risinger AL, Petersen CL, Mooberry SL, Cichewicz RH..  (2020)  Leucinostatins from Ophiocordyceps spp. and Purpureocillium spp. Demonstrate Selective Antiproliferative Effects in Cells Representing the Luminal Androgen Receptor Subtype of Triple Negative Breast Cancer.,  83  (6): [PMID:32510949] [10.1021/acs.jnatprod.0c00404]

Source

Source(1):

• Scientific Literature