ID: ALA3828461

Max Phase: Preclinical

Molecular Formula: C18H19NO3

Molecular Weight: 297.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(C)=O)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C18H19NO3/c1-13(20)19-16-8-6-14(7-9-16)4-5-15-10-17(21-2)12-18(11-15)22-3/h4-12H,1-3H3,(H,19,20)/b5-4+

Standard InChI Key:  RLUBCJQNFPMVEA-SNAWJCMRSA-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: 297.35

Molecular Weight (Monoisotopic): 297.1365

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.45

References

1. Uzura S, Sekine-Suzuki E, Nakanishi I, Sonoda M, Tanimori S..  (2016)  A facile and rapid access to resveratrol derivatives and their radioprotective activity.,  26  (16): [PMID:27426305] [10.1016/j.bmcl.2016.07.018]

2. Liang JH, Yang L, Wu S, Liu SS, Cushman M, Tian J, Li NM, Yang QH, Zhang HA, Qiu YJ, Xiang L, Ma CX, Li XM, Qing H..  (2017)  Discovery of efficient stimulators for adult hippocampal neurogenesis based on scaffolds in dragon's blood.,  136  [PMID:28525839] [10.1016/j.ejmech.2017.05.025]

Source

Source(1):

• Scientific Literature