ID: ALA5192042

Max Phase: Preclinical

Molecular Formula: C27H41NO7

Molecular Weight: 491.63

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

Standard InChI:  InChI=1S/C27H41NO7/c1-16(8-11-24-26(31)27(15-32-27)14-19(4)34-24)7-10-23-17(2)13-22(20(5)35-23)28-25(30)12-9-18(3)33-21(6)29/h7-9,11-12,17-20,22-24,26,31H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,22+,23-,24+,26+,27+/m0/s1

Standard InChI Key:  MXISVNOQTGJKDU-KTCJIYLQSA-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: 491.63

Molecular Weight (Monoisotopic): 491.2883

AlogP: 2.99

#Rotatable Bonds: 8

Polar Surface Area: 106.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa:

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: 2.47

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