ID: ALA95326

Max Phase: Preclinical

Molecular Formula: C23H25F3N2

Molecular Weight: 386.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)c2cc(C(F)(F)F)ccc2N[C@@H]2[C@@H]3Cc4ccccc4CN3CC[C@@H]21

Standard InChI:  InChI=1S/C23H25F3N2/c1-22(2)17-9-10-28-13-15-6-4-3-5-14(15)11-20(28)21(17)27-19-8-7-16(12-18(19)22)23(24,25)26/h3-8,12,17,20-21,27H,9-11,13H2,1-2H3/t17-,20-,21-/m0/s1

Standard InChI Key:  BPQWQDMGVXZBGU-YYWHXJBOSA-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: 386.46

Molecular Weight (Monoisotopic): 386.1970

AlogP: 5.22

#Rotatable Bonds: 0

Polar Surface Area: 15.27

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.68

CX LogP: 5.19

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: 0.36

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