ID: ALA4799749

Max Phase: Preclinical

Molecular Formula: C23H28N2O2

Molecular Weight: 364.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CC[C@H](N)C3)c2O)c1

Standard InChI:  InChI=1S/C23H28N2O2/c1-3-5-16-7-8-22(26)20(12-16)21-13-17(6-4-2)11-18(23(21)27)14-25-10-9-19(24)15-25/h3-4,7-8,11-13,19,26-27H,1-2,5-6,9-10,14-15,24H2/t19-/m0/s1

Standard InChI Key:  YEQSQPIAHOXGRD-IBGZPJMESA-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: 364.49

Molecular Weight (Monoisotopic): 364.2151

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.07

CX Basic pKa: 9.77

CX LogP: 3.26

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: 0.45

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