Leucinostatin NPDG C

ID: ALA4634859

Chembl Id: CHEMBL4634859

PubChem CID: 156014396

Max Phase: Preclinical

Molecular Formula: C61H111N11O12

Molecular Weight: 1190.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](O)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/C61H111N11O12/c1-20-22-23-42(73)30-39(10)31-45(66-54(80)46-32-40(11)34-72(46)48(75)25-24-38(9)21-2)52(78)68-49(50(76)37(7)8)55(81)70-60(15,16)57(83)67-43(28-35(3)4)51(77)65-44(29-36(5)6)53(79)69-61(17,18)58(84)71-59(13,14)56(82)63-27-26-47(74)64-41(12)33-62-19/h24-25,35-46,49-50,62,73,76H,20-23,26-34H2,1-19H3,(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)/b25-24+/t38-,39+,40-,41-,42+,43-,44-,45-,46-,49-,50+/m0/s1

Standard InChI Key:  UTOJVRFQBVCQEH-ZAPMAATISA-N

Alternative Forms

1. Parent:

   

   ALA4634859

   ---

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: 1190.62

Molecular Weight (Monoisotopic): 1189.8414

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