ID: ALA101677

Max Phase: Preclinical

Molecular Formula: C23H27ClN2

Molecular Weight: 366.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@H]1/N=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H27ClN2/c1-16(2)21-11-12-26-15-19-6-4-3-5-18(19)13-22(26)23(21)25-14-17-7-9-20(24)10-8-17/h3-10,14,16,21-23H,11-13,15H2,1-2H3/b25-14+/t21-,22+,23+/m1/s1

Standard InChI Key:  FFTBFFQGRSXUAJ-UMCKIUOUSA-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: 366.94

Molecular Weight (Monoisotopic): 366.1863

AlogP: 5.23

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 5.93

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.10

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