Peganumine A

ID: ALA5286527

Max Phase: Preclinical

Molecular Formula: C28H32N4O3

Molecular Weight: 472.59

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)NC1C2CCN2C(=O)[C@]34C5Nc6cc(OC)ccc6C5CCN3[C@]12C4(C)C

Standard InChI:  InChI=1S/C28H32N4O3/c1-26(2)27-23-19(17-7-5-15(34-3)13-21(17)29-23)10-12-32(27)28(26)24-20(9-11-31(28)25(27)33)18-8-6-16(35-4)14-22(18)30-24/h5-8,13-14,19-20,23-24,29-30H,9-12H2,1-4H3/t19?,20?,23?,24?,27-,28-/m0/s1

Standard InChI Key:  KRTJLDPTNHHICH-HOKZYCNASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286527

   ---

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

Calculated Properties

Molecular Weight: 472.59

Molecular Weight (Monoisotopic): 472.2474

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 66.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.15

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.70

Np Likeness Score: 0.56

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]

Source

Source(1):

• Scientific Literature