ID: ALA218999

Max Phase: Preclinical

Molecular Formula: C16H23Cl2N

Molecular Weight: 300.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1

Standard InChI:  InChI=1S/C16H23Cl2N/c1-11(2)9-13(16-5-3-4-8-19-16)12-6-7-14(17)15(18)10-12/h6-7,10-11,13,16,19H,3-5,8-9H2,1-2H3

Standard InChI Key:  MXBQNIQYUCTYND-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: 300.27

Molecular Weight (Monoisotopic): 299.1208

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.22

CX LogP: 5.48

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 0.02

References

1. Froimowitz M, Gu Y, Dakin LA, Nagafuji PM, Kelley CJ, Parrish D, Deschamps JR, Janowsky A..  (2007)  Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter.,  50  (2): [PMID:17228864] [10.1021/jm0608614]

2. Froimowitz M, Gu Y, Dakin LA, Nagafuji PM, Kelley CJ, Parrish D, Deschamps JR, Janowsky A..  (2007)  Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter.,  50  (2): [PMID:17228864] [10.1021/jm0608614]

Source

Source(1):

• Scientific Literature