ID: ALA538327

Max Phase: Preclinical

Molecular Formula: C11H16ClFN2

Molecular Weight: 194.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H15FN2.ClH/c1-3-13-14-8-9(2)10-4-6-11(12)7-5-10;/h4-7,13-14H,2-3,8H2,1H3;1H

Standard InChI Key:  LONHBVIEXJBQJG-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: 194.25

Molecular Weight (Monoisotopic): 194.1219

AlogP: 1.95

#Rotatable Bonds: 5

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: 5.84

CX LogP: 2.16

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: -0.58

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