ID: ALA4204855

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=Cc1ccc2n1CCc1c([nH]c3ccccc13)C2

Standard InChI:  InChI=1S/C16H14N2O/c19-10-12-6-5-11-9-16-14(7-8-18(11)12)13-3-1-2-4-15(13)17-16/h1-6,10,17H,7-9H2

Standard InChI Key:  MDQZFCLIEVPXEO-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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 2.93

#Rotatable Bonds: 1

Polar Surface Area: 37.79

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.13

References

1. Li Q, Deng AJ, Li L, Wu LQ, Ji M, Zhang HJ, Li ZH, Ma L, Zhang ZH, Chen XG, Qin HL..  (2017)  Azacyclo-indoles and Phenolics from the Flowers of Juglans regia.,  80  (8): [PMID:28737396] [10.1021/acs.jnatprod.6b00887]

Source

Source(1):

• Scientific Literature