ID: ALA2425781

Max Phase: Preclinical

Molecular Formula: C23H22F2N4O3

Molecular Weight: 440.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(O[11CH3])c(F)cn2)c(C)n1

Standard InChI:  InChI=1S/C23H22F2N4O3/c1-13-20(11-26-14(2)28-13)32-12-23(15-5-4-6-16(24)7-15)9-17(23)22(30)29-21-8-19(31-3)18(25)10-27-21/h4-8,10-11,17H,9,12H2,1-3H3,(H,27,29,30)/t17-,23+/m0/s1/i3-1

Standard InChI Key:  GFLJEIYYKHTWBI-DWRUBXQFSA-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: 440.45

Molecular Weight (Monoisotopic): 440.1660

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 86.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.00

CX Basic pKa: 4.09

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.81

References

1. Oi N, Suzuki M, Terauchi T, Tokunaga M, Nakatani Y, Yamamoto N, Fukumura T, Zhang MR, Suhara T, Higuchi M..  (2013)  Synthesis and evaluation of novel radioligands for positron emission tomography imaging of the orexin-2 receptor.,  56  (16): [PMID:23879299] [10.1021/jm400772t]

Source

Source(1):

• Scientific Literature