ID: ALA15808

Max Phase: Preclinical

Molecular Formula: C24H28FN5O2

Molecular Weight: 437.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C24H28FN5O2/c1-28-9-11-29(12-10-28)22-14-17(4-6-23(22)32-2)26-24(31)30-8-7-21-19(15-30)18-13-16(25)3-5-20(18)27-21/h3-6,13-14,27H,7-12,15H2,1-2H3,(H,26,31)

Standard InChI Key:  OKAPXVXSORGNAI-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: 437.52

Molecular Weight (Monoisotopic): 437.2227

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 63.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa: 7.43

CX LogP: 2.82

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.82

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