ID: ALA446125

Max Phase: Preclinical

Molecular Formula: C43H50N2O5

Molecular Weight: 674.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC/C(C)=C/CC/C(C)=C/CCC(CC(=O)O)C(=O)[O-])C(C)(C)CCC1.O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21

Standard InChI:  InChI=1S/C25H40O4.C18H10N2O/c1-18(11-7-13-21(24(28)29)17-23(26)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5;21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h10-11,21H,6-9,12-17H2,1-5H3,(H,26,27)(H,28,29);1-10H/b18-11+,19-10+;

Standard InChI Key:  LORHTOVIKVOXSY-YOEDIAEGSA-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: 674.88

Molecular Weight (Monoisotopic): 674.3720

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Segraves NL, Robinson SJ, Garcia D, Said SA, Fu X, Schmitz FJ, Pietraszkiewicz H, Valeriote FA, Crews P..  (2004)  Comparison of fascaplysin and related alkaloids: a study of structures, cytotoxicities, and sources.,  67  (5): [PMID:15165138] [10.1021/np049935+]

Source

Source(1):

• Scientific Literature