ID: ALA5269196

Max Phase: Preclinical

Molecular Formula: C49H58N6O

Molecular Weight: 747.04

Representations

Canonical SMILES:  O[C@]12C=C(C3c4[nH]c5ccccc5c4CCN3CCc3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12

Standard InChI:  InChI=1S/C49H58N6O/c56-49-24-12-4-1-2-5-13-26-53-28-22-40(48(33-53)31-34-15-7-3-6-14-27-55(34)47(48)49)39(32-49)46-45-38(36-17-9-11-19-42(36)52-45)21-29-54(46)30-23-43-44-37(20-25-50-43)35-16-8-10-18-41(35)51-44/h1,4,7-11,15-20,25,32,34,40,46-47,51-52,56H,2-3,5-6,12-14,21-24,26-31,33H2/b4-1-,15-7-/t34-,40-,46?,47+,48-,49-/m0/s1

Standard InChI Key:  WMXXFHJCNJVZDO-CLVZGIMFSA-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: 747.04

Molecular Weight (Monoisotopic): 746.4672

AlogP: 9.02

#Rotatable Bonds: 4

Polar Surface Area: 74.42

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa: 11.08

CX LogP: 7.46

CX LogD: 2.97

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.16

Np Likeness Score: 1.35

References

1. Dai J, Dan W, Schneider U, Wang J..  (2018)  β-Carboline alkaloid monomers and dimers: Occurrence, structural diversity, and biological activities.,  157  [PMID:30125723] [10.1016/j.ejmech.2018.08.027]

Source

Source(1):

• Scientific Literature