ID: ALA2071494

Max Phase: Preclinical

Molecular Formula: C18H18ClNO2

Molecular Weight: 315.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H18ClNO2/c1-12(2)16(17(21)13-8-10-15(19)11-9-13)20-18(22)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,20,22)

Standard InChI Key:  JKROEASKFSYUDV-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: 315.80

Molecular Weight (Monoisotopic): 315.1026

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.84

References

1. Vallin KS, Sterky KJ, Nyman E, Bernström J, From R, Linde C, Minidis AB, Nolting A, Närhi K, Santangelo EM, Sehgelmeble FW, Sohn D, Strindlund J, Weigelt D..  (2012)  N-1-Alkyl-2-oxo-2-aryl amides as novel antagonists of the TRPA1 receptor.,  22  (17): [PMID:22868228] [10.1016/j.bmcl.2012.07.032]

2. Vallin KS, Sterky KJ, Nyman E, Bernström J, From R, Linde C, Minidis AB, Nolting A, Närhi K, Santangelo EM, Sehgelmeble FW, Sohn D, Strindlund J, Weigelt D..  (2012)  N-1-Alkyl-2-oxo-2-aryl amides as novel antagonists of the TRPA1 receptor.,  22  (17): [PMID:22868228] [10.1016/j.bmcl.2012.07.032]

3. Vallin KS, Sterky KJ, Nyman E, Bernström J, From R, Linde C, Minidis AB, Nolting A, Närhi K, Santangelo EM, Sehgelmeble FW, Sohn D, Strindlund J, Weigelt D..  (2012)  N-1-Alkyl-2-oxo-2-aryl amides as novel antagonists of the TRPA1 receptor.,  22  (17): [PMID:22868228] [10.1016/j.bmcl.2012.07.032]

Source

Source(1):

• Scientific Literature