ID: ALA329476

Max Phase: Preclinical

Molecular Formula: C22H26N2

Molecular Weight: 318.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)c2ccccc2N[C@@H]2[C@@H]3Cc4ccccc4CN3CC[C@@H]21

Standard InChI:  InChI=1S/C22H26N2/c1-22(2)17-9-5-6-10-19(17)23-21-18(22)11-12-24-14-16-8-4-3-7-15(16)13-20(21)24/h3-10,18,20-21,23H,11-14H2,1-2H3/t18-,20-,21-/m0/s1

Standard InChI Key:  RVYKEGVQKJLPQB-JBACZVJFSA-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: 318.46

Molecular Weight (Monoisotopic): 318.2096

AlogP: 4.21

#Rotatable Bonds: 0

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: 7.77

CX LogP: 4.31

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: 0.98

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