ID: ALA98873

Max Phase: Preclinical

Molecular Formula: C23H28N2

Molecular Weight: 332.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)C(C)(C)[C@H]1CCN3Cc4ccccc4C[C@H]3[C@H]1N2

Standard InChI:  InChI=1S/C23H28N2/c1-15-8-9-20-19(12-15)23(2,3)18-10-11-25-14-17-7-5-4-6-16(17)13-21(25)22(18)24-20/h4-9,12,18,21-22,24H,10-11,13-14H2,1-3H3/t18-,21-,22-/m0/s1

Standard InChI Key:  BRTLEVLABXVZDI-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: 332.49

Molecular Weight (Monoisotopic): 332.2252

AlogP: 4.51

#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: 7.80

CX LogP: 4.82

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: 0.70

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