ID: ALA2079627

Max Phase: Preclinical

Molecular Formula: C26H32FN5O2

Molecular Weight: 465.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C26H32FN5O2/c1-30-11-13-31(14-12-30)24-16-20(4-6-25(24)34-2)29-26(33)32-9-7-18(8-10-32)22-17-28-23-5-3-19(27)15-21(22)23/h3-6,15-18,28H,7-14H2,1-2H3,(H,29,33)

Standard InChI Key:  HMXSDCGHXDOQAO-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: 465.57

Molecular Weight (Monoisotopic): 465.2540

AlogP: 4.48

#Rotatable Bonds: 4

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: 13.90

CX Basic pKa: 7.43

CX LogP: 3.63

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.57

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