ID: ALA3274483

Max Phase: Preclinical

Molecular Formula: C15H12N2O2

Molecular Weight: 252.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N[11C](=O)C(c2ccccc2)(c2ccccc2)N1

Standard InChI:  InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/i13-1

Standard InChI Key:  CXOFVDLJLONNDW-HSGWXFLFSA-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: 252.27

Molecular Weight (Monoisotopic): 252.0899

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -0.27

References

1. Winstead MB, Parr SJ, Rogal MJ, Brockman PS, Lubcher R, Khentigan A, Lin TH, Lamb JF, Winchell HS..  (1976)  Relationship of molecular structure to in vivo scintigraphic distribution patterns of carbon-11 labeled compounds. 3. (11C)Hydantoins.,  19  (2): [PMID:1249808] [10.1021/jm00224a015]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• HeCaToS Compounds