ID: ALA58731

Max Phase: Preclinical

Molecular Formula: C23H19F3N2O

Molecular Weight: 396.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccc(F)c1

Standard InChI:  InChI=1S/C23H19F3N2O/c1-14-11-21(27-19-8-5-16(24)6-9-19)20-13-18(26)7-10-22(20)28(14)23(29)15-3-2-4-17(25)12-15/h2-10,12-14,21,27H,11H2,1H3/t14-,21+/m1/s1

Standard InChI Key:  INMWSWQEHOIHNT-SZNDQCEHSA-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: 396.41

Molecular Weight (Monoisotopic): 396.1449

AlogP: 5.70

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.78

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.24

References

1. Smith HC, Cavanaugh CK, Friz JL, Thompson CS, Saggers JA, Michelotti EL, Garcia J, Tice CM..  (2003)  Synthesis and SAR of cis-1-benzoyl-1,2,3,4-tetrahydroquinoline ligands for control of gene expression in ecdysone responsive systems.,  13  (11): [PMID:12749904] [10.1016/s0960-894x(03)00317-2]

Source

Source(1):

• Scientific Literature