ID: ALA5206108

Max Phase: Preclinical

Molecular Formula: C33H52N2O9

Molecular Weight: 620.78

Representations

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]2O[C@H](CCNC(=O)OC(C)(C)C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C

Standard InChI:  InChI=1S/C33H52N2O9/c1-20(9-12-27-21(2)17-26(23(4)42-27)35-29(37)14-11-22(3)41-24(5)36)10-13-28-30(38)33(19-40-33)18-25(43-28)15-16-34-31(39)44-32(6,7)8/h9-11,13-14,21-23,25-28,30,38H,12,15-19H2,1-8H3,(H,34,39)(H,35,37)/b13-10+,14-11-,20-9+/t21-,22-,23+,25+,26+,27-,28+,30+,33+/m0/s1

Standard InChI Key:  XBVZTXDANPJEPT-IGMWFBRCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 620.78

Molecular Weight (Monoisotopic): 620.3673

AlogP: 3.89

#Rotatable Bonds: 11

Polar Surface Area: 144.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: 1.83

References

1. 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