ID: ALA3948971

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1

Standard InChI:  InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3/t8-,12-/m0/s1

Standard InChI Key:  WZHYQHKXXRMALW-UFBFGSQYSA-N

Molecule Features

Natural Product: Yes

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: 244.29

Molecular Weight (Monoisotopic): 244.1212

AlogP: 1.92

#Rotatable Bonds: 1

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.30

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.73

References

1. Sasaki T, Li W, Ohmoto T, Koike K..  (2016)  Evaluation of canthinone alkaloids as cerebral protective agents.,  26  (20): [PMID:27623547] [10.1016/j.bmcl.2016.09.006]

2. Zhang H, Zhang RH, Liao XM, Yang D, Wang YC, Zhao YL, Xu GB, Liu CH, Li YJ, Liao SG, Zhou M..  (2021)  Discovery of β-Carboline Derivatives as a Highly Potent Cardioprotectant against Myocardial Ischemia-Reperfusion Injury.,  64  (13.0): [PMID:34132541] [10.1021/acs.jmedchem.1c00384]

Source

Source(1):

• Scientific Literature