Leucinostatin B2

ID: ALA4635400

Chembl Id: CHEMBL4635400

PubChem CID: 156014265

Max Phase: Preclinical

Molecular Formula: C61H107N11O12

Molecular Weight: 1186.59

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)CNC)[C@H](O)C(C)C

Standard InChI:  InChI=1S/C61H107N11O12/c1-20-38(9)25-26-48(75)72-34-40(11)32-46(72)54(80)66-45(31-39(10)23-22-24-42(73)21-2)52(78)68-49(50(76)37(7)8)55(81)70-60(15,16)57(83)67-43(29-35(3)4)51(77)65-44(30-36(5)6)53(79)69-61(17,18)58(84)71-59(13,14)56(82)63-28-27-47(74)64-41(12)33-62-19/h22,24-26,35-41,43-46,49-50,62,76H,20-21,23,27-34H2,1-19H3,(H,63,82)(H,64,74)(H,65,77)(H,66,80)(H,67,83)(H,68,78)(H,69,79)(H,70,81)(H,71,84)/b24-22+,26-25+/t38-,39+,40-,41-,43-,44-,45-,46-,49-,50+/m0/s1

Standard InChI Key:  ZNCSWJVSKRSFSL-VAVIQNORSA-N

Alternative Forms

1. Parent:

   

   ALA4635400

   ---

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: 1186.59

Molecular Weight (Monoisotopic): 1185.8101

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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