meayamycin B

ID: ALA3221256

Chembl Id: CHEMBL3221256

PubChem CID: 25025434

Max Phase: Preclinical

Molecular Formula: C31H48N2O8

Molecular Weight: 576.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(/C=C/[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCOCC2)C[C@@H]1C

Standard InChI:  InChI=1S/C31H48N2O8/c1-20(8-11-26-28(35)31(19-38-31)18-30(5,6)41-26)7-10-25-21(2)17-24(23(4)40-25)32-27(34)12-9-22(3)39-29(36)33-13-15-37-16-14-33/h7-9,11-12,21-26,28,35H,10,13-19H2,1-6H3,(H,32,34)/b11-8+,12-9-,20-7+/t21-,22-,23+,24+,25-,26+,28+,31+/m0/s1

Standard InChI Key:  LWHSGUXHAJKMME-YXWNKITCSA-N

Alternative Forms

1. Parent:

   

   ALA3221256

   Meayamycin B

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: 576.73

Molecular Weight (Monoisotopic): 576.3411

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 119.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: 1.62

References

1. Osman S, Waud WR, Gorman GS, Day BW, Koide K.  (2011)  Evaluation of FR901464 analogues in vitro and in vivo,  2  (1): [10.1039/C0MD00179A]

2. Ghosh AK, Mishevich JL, Jurica MS..  (2021)  Spliceostatins and Derivatives: Chemical Syntheses and Biological Properties of Potent Splicing Inhibitors.,  84  (5.0): [PMID:33974423] [10.1021/acs.jnatprod.1c00100]

Source

Source(1):

• Scientific Literature