ID: ALA3108950

Max Phase: Preclinical

Molecular Formula: C26H40N2O5

Molecular Weight: 460.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CC1

Standard InChI:  InChI=1S/C26H40N2O5/c1-18(6-13-22-15-26(17-31-26)16-25(3,4)33-22)5-8-20-9-11-21(12-10-20)28-23(29)14-7-19(2)32-24(27)30/h5-7,13-14,19-22H,8-12,15-17H2,1-4H3,(H2,27,30)(H,28,29)/b13-6+,14-7-,18-5+/t19-,20-,21+,22+,26+/m0/s1

Standard InChI Key:  ZPBIBYUKZGLPKF-ZBNBMFFVSA-N

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

Properties

Molecular Weight: 460.62

Molecular Weight (Monoisotopic): 460.2937

AlogP: 4.32

#Rotatable Bonds: 8

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: 1.38

References

1. Lagisetti C, Palacios G, Goronga T, Freeman B, Caufield W, Webb TR..  (2013)  Optimization of antitumor modulators of pre-mRNA splicing.,  56  (24): [PMID:24325474] [10.1021/jm401370h]

Source

Source(1):

• Scientific Literature