ID: ALA5185652

Max Phase: Preclinical

Molecular Formula: C32H50ClNO9

Molecular Weight: 628.20

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](CC(=O)OC(C)(C)C)C[C@@](O)(CCl)[C@@H]2O)O[C@@H]1C

Standard InChI:  InChI=1S/C32H50ClNO9/c1-19(10-13-27-30(38)32(39,18-33)17-24(42-27)16-29(37)43-31(6,7)8)9-12-26-20(2)15-25(22(4)41-26)34-28(36)14-11-21(3)40-23(5)35/h9-11,13-14,20-22,24-27,30,38-39H,12,15-18H2,1-8H3,(H,34,36)/b13-10+,14-11-,19-9+/t20-,21-,22+,24+,25+,26-,27+,30+,32+/m0/s1

Standard InChI Key:  UNQZBKKAIFNDAM-MRBWBORZSA-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: 628.20

Molecular Weight (Monoisotopic): 627.3174

AlogP: 3.91

#Rotatable Bonds: 11

Polar Surface Area: 140.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: 2.16

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