ID: ALA2316578

Max Phase: Preclinical

Molecular Formula: C12H18FN3O

Molecular Weight: 239.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc([18F])cn1

Standard InChI:  InChI=1S/C12H18FN3O/c1-3-16(4-2)8-7-14-12(17)11-6-5-10(13)9-15-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)/i13-1

Standard InChI Key:  TWRNBUQZDSVURX-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: 239.29

Molecular Weight (Monoisotopic): 239.1434

AlogP: 1.29

#Rotatable Bonds: 6

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 1.09

CX LogD: -0.56

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -2.03

References

1. Liu H, Liu S, Miao Z, Deng Z, Shen B, Hong X, Cheng Z..  (2013)  Development of 18F-labeled picolinamide probes for PET imaging of malignant melanoma.,  56  (3): [PMID:23301672] [10.1021/jm301740k]

Source

Source(1):

• Scientific Literature