ID: ALA2088744

Max Phase: Preclinical

Molecular Formula: C9H10N2O2

Molecular Weight: 178.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1ccc2c1C(=O)NCCC2=O

Standard InChI:  InChI=1S/C9H10N2O2/c1-11-5-3-6-7(12)2-4-10-9(13)8(6)11/h3,5H,2,4H2,1H3,(H,10,13)

Standard InChI Key:  QCNQUCLPAAQEIX-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: 178.19

Molecular Weight (Monoisotopic): 178.0742

AlogP: 0.34

#Rotatable Bonds: 0

Polar Surface Area: 51.10

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: -0.23

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.62

Np Likeness Score: 0.37

References

1. White AW, Carpenter N, Lottin JR, McClelland RA, Nicholson RI..  (2012)  Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine.,  56  [PMID:22995819] [10.1016/j.ejmech.2012.08.022]

Source

Source(1):

• Scientific Literature