ID: ALA536740

Max Phase: Preclinical

Molecular Formula: C16H18ClFN2

Molecular Weight: 256.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CNNCc1ccccc1)c1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C16H17FN2.ClH/c1-13(15-7-9-16(17)10-8-15)11-18-19-12-14-5-3-2-4-6-14;/h2-10,18-19H,1,11-12H2;1H

Standard InChI Key:  HGYPOYPYNBERQF-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: 256.32

Molecular Weight (Monoisotopic): 256.1376

AlogP: 3.13

#Rotatable Bonds: 6

Polar Surface Area: 24.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.41

CX LogP: 3.53

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.68

References

1. Wang EY, Gao H, Salter-Cid L, Zhang J, Huang L, Podar EM, Miller A, Zhao J, O'rourke A, Linnik MD..  (2006)  Design, synthesis, and biological evaluation of semicarbazide-sensitive amine oxidase (SSAO) inhibitors with anti-inflammatory activity.,  49  (7): [PMID:16570912] [10.1021/jm050538l]

Source

Source(1):

• Scientific Literature