ID: ALA319088

Max Phase: Preclinical

Molecular Formula: C23H28N2O

Molecular Weight: 348.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C(C)(C)[C@H]1CCN3Cc4ccccc4C[C@H]3[C@H]1N2

Standard InChI:  InChI=1S/C23H28N2O/c1-23(2)18-10-11-25-14-16-7-5-4-6-15(16)12-21(25)22(18)24-20-9-8-17(26-3)13-19(20)23/h4-9,13,18,21-22,24H,10-12,14H2,1-3H3/t18-,21-,22-/m0/s1

Standard InChI Key:  KEKTYHBWSBQOLB-NYVOZVTQSA-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: 348.49

Molecular Weight (Monoisotopic): 348.2202

AlogP: 4.21

#Rotatable Bonds: 1

Polar Surface Area: 24.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.70

CX LogP: 4.15

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: 0.81

References

1. Monsees A, Laschat S, Hotfilder M, Jones PG..  (1998)  Diastereoselective synthesis of octahydro-14H-benzo[g]quinolino-[2,3-a]quinolidines. Improved cytotoxic activity against human brain tumor cell lines as a result of the increased rigidity of the molecular backbone.,  8  (20): [PMID:9873641] [10.1016/s0960-894x(98)00506-x]

Source

Source(1):

• Scientific Literature