ID: ALA1259187

Max Phase: Preclinical

Molecular Formula: C27H32FN5O2

Molecular Weight: 477.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H32FN5O2/c1-19(34)30-17-20-2-7-26-24(16-20)25(18-33(26)23-5-3-22(28)4-6-23)21-8-11-31(12-9-21)14-15-32-13-10-29-27(32)35/h2-7,16,18,21H,8-15,17H2,1H3,(H,29,35)(H,30,34)

Standard InChI Key:  KEEXCUUQRQNRNF-UHFFFAOYSA-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: 477.58

Molecular Weight (Monoisotopic): 477.2540

AlogP: 3.61

#Rotatable Bonds: 7

Polar Surface Area: 69.61

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.59

CX LogP: 2.49

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.35

References

1. Kristensen JL, Püschl A, Jensen M, Risgaard R, Christoffersen CT, Bang-Andersen B, Balle T..  (2010)  Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for α(1)-adrenoceptors.,  53  (19): [PMID:20857909] [10.1021/jm100652h]

Source

Source(1):

• Scientific Literature