ID: ALA3358020

Max Phase: Preclinical

Molecular Formula: C23H24N2O

Molecular Weight: 344.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(CNCCc1ccccc1)Cn1c2ccccc2c2ccccc21

Standard InChI:  InChI=1S/C23H24N2O/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-13,19,24,26H,14-17H2

Standard InChI Key:  ULYPFEFNGKFKSF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 344.46

Molecular Weight (Monoisotopic): 344.1889

AlogP: 3.99

#Rotatable Bonds: 7

Polar Surface Area: 37.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 4.33

CX LogD: 2.15

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.50

References

1. Chen S, Wang Y, Zhou W, Li S, Peng J, Shi Z, Hu J, Liu YC, Ding H, Lin Y, Li L, Cheng S, Liu J, Lu T, Jiang H, Liu B, Zheng M, Luo C..  (2014)  Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening.,  57  (21): [PMID:25333769] [10.1021/jm501134e]

2. O'Reilly M, Kirkwood NK, Kenyon EJ, Huckvale R, Cantillon DM, Waddell SJ, Ward SE, Richardson GP, Kros CJ, Derudas M..  (2019)  Design, Synthesis, and Biological Evaluation of a New Series of Carvedilol Derivatives That Protect Sensory Hair Cells from Aminoglycoside-Induced Damage by Blocking the Mechanoelectrical Transducer Channel.,  62  (11): [PMID:31083995] [10.1021/acs.jmedchem.8b01325]

Source

Source(1):

• Scientific Literature