ID: ALA608151

Max Phase: Preclinical

Molecular Formula: C14H17Cl2NO

Molecular Weight: 286.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC[C@H]1[C@@H]2CNC[C@@]21c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m0/s1

Standard InChI Key:  IBZJKEOJOGAMGJ-COPLHBTASA-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: 286.20

Molecular Weight (Monoisotopic): 285.0687

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.47

CX LogP: 2.68

CX LogD: -0.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: 0.25

References

1. Micheli F, Cavanni P, Arban R, Benedetti R, Bertani B, Bettati M, Bettelini L, Bonanomi G, Braggio S, Checchia A, Davalli S, Di Fabio R, Fazzolari E, Fontana S, Marchioro C, Minick D, Negri M, Oliosi B, Read KD, Sartori I, Tedesco G, Tarsi L, Terreni S, Visentini F, Zocchi A, Zonzini L..  (2010)  1-(Aryl)-6-[alkoxyalkyl]-3-azabicyclo[3.1.0]hexanes and 6-(aryl)-6-[alkoxyalkyl]-3-azabicyclo[3.1.0]hexanes: a new series of potent and selective triple reuptake inhibitors.,  53  (6): [PMID:20170186] [10.1021/jm901818u]

2. Micheli F, Cavanni P, Arban R, Benedetti R, Bertani B, Bettati M, Bettelini L, Bonanomi G, Braggio S, Checchia A, Davalli S, Di Fabio R, Fazzolari E, Fontana S, Marchioro C, Minick D, Negri M, Oliosi B, Read KD, Sartori I, Tedesco G, Tarsi L, Terreni S, Visentini F, Zocchi A, Zonzini L..  (2010)  1-(Aryl)-6-[alkoxyalkyl]-3-azabicyclo[3.1.0]hexanes and 6-(aryl)-6-[alkoxyalkyl]-3-azabicyclo[3.1.0]hexanes: a new series of potent and selective triple reuptake inhibitors.,  53  (6): [PMID:20170186] [10.1021/jm901818u]

3. Micheli F, Cavanni P, Andreotti D, Arban R, Benedetti R, Bertani B, Bettati M, Bettelini L, Bonanomi G, Braggio S, Carletti R, Checchia A, Corsi M, Fazzolari E, Fontana S, Marchioro C, Merlo-Pich E, Negri M, Oliosi B, Ratti E, Read KD, Roscic M, Sartori I, Spada S, Tedesco G, Tarsi L, Terreni S, Visentini F, Zocchi A, Zonzini L, Di Fabio R..  (2010)  6-(3,4-dichlorophenyl)-1-[(methyloxy)methyl]-3-azabicyclo[4.1.0]heptane: a new potent and selective triple reuptake inhibitor.,  53  (13): [PMID:20527970] [10.1021/jm100481d]

4. Micheli F, Cavanni P, Bettati M, Bonanomi G, Di Fabio R, Fazzolari E, Marchioro C, Roscic M, Tarsi L, Visentini F, Zonzini L, Worby A..  (2011)  1-Heteroaryl-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptane: further insights into a class of triple re-uptake inhibitors.,  19  (11): [PMID:21550808] [10.1016/j.bmc.2011.04.032]

Source

Source(1):

• Scientific Literature