ID: ALA5286304

Max Phase: Preclinical

Molecular Formula: C20H20BrNO3

Molecular Weight: 402.29

Representations

Canonical SMILES:  O=C1O[C@@]23C[C@@H](C=CC2=C1C(O)c1ccccc1Br)N1CCCC[C@H]13

Standard InChI:  InChI=1S/C20H20BrNO3/c21-15-6-2-1-5-13(15)18(23)17-14-9-8-12-11-20(14,25-19(17)24)16-7-3-4-10-22(12)16/h1-2,5-6,8-9,12,16,18,23H,3-4,7,10-11H2/t12-,16+,18?,20+/m1/s1

Standard InChI Key:  BPCNDBIFQHRKLV-GBZRXNQRSA-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: 402.29

Molecular Weight (Monoisotopic): 401.0627

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 49.77

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa: 9.05

CX LogP: 3.07

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: 1.54

References

1. Xu XL, Lan JX, Huang H, Dai W, Peng XP, Liu SL, Chen WM, Huang LJ, Liu J, Li XJ, Zeng JL, Huang XH, Zhao GN, Hou W..  (2023)  Synthesis, biological activity and mechanism of action of novel allosecurinine derivatives as potential antitumor agents.,  82  [PMID:36906964] [10.1016/j.bmc.2023.117234]

Source

Source(1):

• Scientific Literature