ID: ALA4799909

Max Phase: Preclinical

Molecular Formula: C27H35N3O3

Molecular Weight: 449.60

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(NC(=O)CCN)CC3)c2O)c1

Standard InChI:  InChI=1S/C27H35N3O3/c1-3-5-19-7-8-25(31)23(16-19)24-17-20(6-4-2)15-21(27(24)33)18-30-13-10-22(11-14-30)29-26(32)9-12-28/h3-4,7-8,15-17,22,31,33H,1-2,5-6,9-14,18,28H2,(H,29,32)

Standard InChI Key:  MNJKCBBCILEZQR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.60

Molecular Weight (Monoisotopic): 449.2678

AlogP: 3.65

#Rotatable Bonds: 10

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 9.61

CX LogP: 2.15

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 0.01

References

1. Zhao M,Zheng YH,Zhao QY,Zheng W,Yang JH,Pei HY,Liu L,Liu KJ,Xue LL,Deng DX,Wang L,Ma X,Fu SH,Peng AH,Tang MH,Luo YZ,Ye HY,Chen LJ.  (2021)  Synthesis and evaluation of new compounds bearing 3-(4-aminopiperidin-1-yl)methyl magnolol scaffold as anticancer agents for the treatment of non-small cell lung cancer via targeting autophagy.,  209  [PMID:33069436] [10.1016/j.ejmech.2020.112922]

Source

Source(1):

• Scientific Literature