ID: ALA3108949

Max Phase: Preclinical

Molecular Formula: C31H51N3O5

Molecular Weight: 545.77

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(=O)N(C)CCN(C)C)CC1

Standard InChI:  InChI=1S/C31H51N3O5/c1-23(9-16-27-20-31(22-37-31)21-30(3,4)39-27)8-11-25-12-14-26(15-13-25)32-28(35)17-10-24(2)38-29(36)34(7)19-18-33(5)6/h8-10,16-17,24-27H,11-15,18-22H2,1-7H3,(H,32,35)/b16-9+,17-10-,23-8+/t24-,25-,26+,27+,31+/m0/s1

Standard InChI Key:  WBULRRUHINPFLH-QQQBVDEYSA-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: 545.77

Molecular Weight (Monoisotopic): 545.3829

AlogP: 4.86

#Rotatable Bonds: 11

Polar Surface Area: 83.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 3.71

CX LogD: 2.61

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: 0.80

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