ID: ALA98441

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O

Molecular Weight: 300.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCc2c(cccc2NC(=O)c2cccc(Cl)c2)C1

Standard InChI:  InChI=1S/C17H17ClN2O/c1-20-9-8-15-13(11-20)5-3-7-16(15)19-17(21)12-4-2-6-14(18)10-12/h2-7,10H,8-9,11H2,1H3,(H,19,21)

Standard InChI Key:  CYUJMQRWOFBVEP-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: 300.79

Molecular Weight (Monoisotopic): 300.1029

AlogP: 3.58

#Rotatable Bonds: 2

Polar Surface Area: 32.34

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: 7.93

CX LogP: 3.65

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.51

References

1. Chan WN, Hadley MS, Harling JD, Herdon HJ, Jerman JC, Orlek BS, Stean TO, Thompson M, Upton N, Ward RW..  (1998)  Identification of a series of 1,2,3,4-tetrahydroisoquinolinyl-benzamides with potential anticonvulsant activity.,  8  (20): [PMID:9873645] [10.1016/s0960-894x(98)00523-x]

Source

Source(1):

• Scientific Literature