ID: ALA279646

Max Phase: Preclinical

Molecular Formula: C25H30FN5O2

Molecular Weight: 451.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)C2)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C25H30FN5O2/c1-29-9-11-30(12-10-29)23-14-19(4-6-24(23)33-2)28-25(32)31-8-7-17(16-31)21-15-27-22-5-3-18(26)13-20(21)22/h3-6,13-15,17,27H,7-12,16H2,1-2H3,(H,28,32)

Standard InChI Key:  BMVCAMBJKNURKZ-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: 451.55

Molecular Weight (Monoisotopic): 451.2384

AlogP: 4.09

#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: 13.89

CX Basic pKa: 7.43

CX LogP: 3.27

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.71

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