ID: ALA318893

Max Phase: Preclinical

Molecular Formula: C18H23F3N2

Molecular Weight: 324.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@@H]1NCC(F)(F)F

Standard InChI:  InChI=1S/C18H23F3N2/c1-12(2)15-7-8-23-10-14-6-4-3-5-13(14)9-16(23)17(15)22-11-18(19,20)21/h3-6,15-17,22H,1,7-11H2,2H3/t15-,16+,17-/m1/s1

Standard InChI Key:  OJQVAEZTGGKKSB-IXDOHACOSA-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: 324.39

Molecular Weight (Monoisotopic): 324.1813

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 15.27

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.13

CX LogP: 3.82

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: 0.12

References

1. Monsees A, Laschat S, Hotfilder M, Wolff J, Bergander K, Terfloth L, Frohlich R.  (1997)  Synthesis and in vitro cytotoxic activity of novel hexahydro-2H-pyrido[1,2-b]isoquinolines against human brain tumor cell lines,  7  (23): [10.1016/S0960-894X(97)10114-7]

Source

Source(1):

• Scientific Literature