ID: ALA98107

Max Phase: Preclinical

Molecular Formula: C23H28N2

Molecular Weight: 332.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@@H]1NCc1ccccc1

Standard InChI:  InChI=1S/C23H28N2/c1-17(2)21-12-13-25-16-20-11-7-6-10-19(20)14-22(25)23(21)24-15-18-8-4-3-5-9-18/h3-11,21-24H,1,12-16H2,2H3/t21-,22+,23-/m1/s1

Standard InChI Key:  KFESVRATGJVEPH-XPWALMASSA-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: 332.49

Molecular Weight (Monoisotopic): 332.2252

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 4.59

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: 0.27

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