ID: ALA15837

Max Phase: Preclinical

Molecular Formula: C29H39FN6O2

Molecular Weight: 522.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1

Standard InChI:  InChI=1S/C29H39FN6O2/c1-33-11-15-35(16-12-33)27-20-24(7-9-28(27)38-2)32-29(37)36-17-13-34(14-18-36)10-4-3-5-22-21-31-26-8-6-23(30)19-25(22)26/h6-9,19-21,31H,3-5,10-18H2,1-2H3,(H,32,37)

Standard InChI Key:  RXGJIWBUJGUKEZ-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: 522.67

Molecular Weight (Monoisotopic): 522.3119

AlogP: 4.24

#Rotatable Bonds: 8

Polar Surface Area: 67.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 7.94

CX LogP: 4.11

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.56

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