ID: ALA16035

Max Phase: Preclinical

Molecular Formula: C23H28FN5O2

Molecular Weight: 425.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C23H28FN5O2/c1-28-9-11-29(12-10-28)21-14-18(4-6-22(21)31-2)27-23(30)25-8-7-16-15-26-20-5-3-17(24)13-19(16)20/h3-6,13-15,26H,7-12H2,1-2H3,(H2,25,27,30)

Standard InChI Key:  NOZFNNNSDDCCDK-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: 425.51

Molecular Weight (Monoisotopic): 425.2227

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 3.15

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -1.65

References

1. Matzen L, van Amsterdam C, Rautenberg W, Greiner HE, Harting J, Seyfried CA, Böttcher H..  (2000)  5-HT reuptake inhibitors with 5-HT(1B/1D) antagonistic activity: a new approach toward efficient antidepressants.,  43  (6): [PMID:10737747] [10.1021/jm9811054]

Source

Source(1):

• Scientific Literature