Ma'eganedin A

ID: ALA5274207

Chembl Id: CHEMBL5274207

Max Phase: Preclinical

Molecular Formula: C37H52N4O2

Molecular Weight: 584.85

Names and Identifiers

Canonical SMILES:  O[C@H]1[C@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CN3CCCC/C=C\CC[C@@]45CN(CCCC/C=C\CC[C@@]1(O)[C@H]34)CC[C@@H]25

Standard InChI:  InChI=1S/C37H52N4O2/c42-34-31-29-18-23-39-21-13-7-3-2-6-12-20-37(34,43)35-36(29,25-39)19-11-5-1-4-8-14-22-41(35)26-40-24-17-28-27-15-9-10-16-30(27)38-32(28)33(31)40/h1-2,5-6,9-10,15-16,29,31,33-35,38,42-43H,3-4,7-8,11-14,17-26H2/b5-1-,6-2-/t29-,31+,33+,34-,35+,36-,37-/m0/s1

Standard InChI Key:  VCGMNYKSEGJGRF-WDLSOWTHSA-N

Alternative Forms

1. Parent:

   

   ALA5274207

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 584.85

Molecular Weight (Monoisotopic): 584.4090

AlogP: 5.78

#Rotatable Bonds: ┄

Polar Surface Area: 65.97

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.11

CX Basic pKa: 10.11

CX LogP: 5.31

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: 1.14

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

2. 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