ID: ALA4218771

Max Phase: Preclinical

Molecular Formula: C25H27ClF2N4O

Molecular Weight: 436.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(NCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccn1

Standard InChI:  InChI=1S/C25H26F2N4O.ClH/c26-21-8-4-19(5-9-21)24(20-6-10-22(27)11-7-20)31-17-15-30(16-18-31)14-13-29-25(32)23-3-1-2-12-28-23;/h1-12,24H,13-18H2,(H,29,32);1H

Standard InChI Key:  NJNMLUNJOFKGRR-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: 436.51

Molecular Weight (Monoisotopic): 436.2075

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.81

CX LogP: 3.88

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.66

References

1. Fiorino F, Magli E, Kędzierska E, Ciano A, Corvino A, Severino B, Perissutti E, Frecentese F, Di Vaio P, Saccone I, Izzo AA, Capasso R, Massarelli P, Rossi I, Orzelska-Gòrka J, Kotlińska JH, Santagada V, Caliendo G..  (2017)  New 5-HT1A, 5HT2A and 5HT2C receptor ligands containing a picolinic nucleus: Synthesis, in vitro and in vivo pharmacological evaluation.,  25  (20): [PMID:28943244] [10.1016/j.bmc.2017.09.018]

Source

Source(1):

• Scientific Literature