meayamycin

ID: ALA3221255

Chembl Id: CHEMBL3221255

PubChem CID: 16111971

Max Phase: Preclinical

Molecular Formula: C28H43NO7

Molecular Weight: 505.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C

Standard InChI:  InChI=1S/C28H43NO7/c1-17(9-12-24-26(32)28(16-33-28)15-27(6,7)36-24)8-11-23-18(2)14-22(20(4)35-23)29-25(31)13-10-19(3)34-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26+,28+/m0/s1

Standard InChI Key:  BPOWYIXTBHTHFH-YLAPSKGCSA-N

Alternative Forms

1. Parent:

   

   ALA3221255

   Meayamycin

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: 505.65

Molecular Weight (Monoisotopic): 505.3040

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 106.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 2.43

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