(S)-1-(2-((S)-4-(6-cyanonaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide

ID: ALA233210

Chembl Id: CHEMBL233210

PubChem CID: 44431536

Max Phase: Preclinical

Molecular Formula: C28H30N4O2

Molecular Weight: 454.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21

Standard InChI:  InChI=1S/C28H30N4O2/c1-19-18-32(26-4-2-3-21-15-20(17-29)5-7-24(21)26)13-12-31(19)11-9-27-25-8-6-23(28(30)33)16-22(25)10-14-34-27/h2-8,15-16,19,27H,9-14,18H2,1H3,(H2,30,33)/t19-,27-/m0/s1

Standard InChI Key:  WNCRJQLQHVFPBO-PPHZAIPVSA-N

Alternative Forms

1. Parent:

   

   ALA233210

   (S)-1-(2-((S)-4-(6-cyanonaphthalen-1-yl)-2-methylpiperazin-1-yl)ethyl)-3,4-dihydro-1H-isochromene-6-carboxamide

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

Calculated Properties

Molecular Weight: 454.57

Molecular Weight (Monoisotopic): 454.2369

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 82.59

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 3.88

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.63

Np Likeness Score: -1.01

References

1. Bueno AB, Gilmore J, Boot J, Broadmore R, Cooper J, Findlay J, Hayhurst L, Marcos A, Montero C, Mitchell S, Timms G, Tomlinson R, Wallace L, Walton L..  (2007)  Naphthyl piperazines with dual activity as 5-HT1D antagonists and 5-HT reuptake inhibitors.,  17  (12): [PMID:17434731] [10.1016/j.bmcl.2007.03.101]

Source

Source(1):

• Scientific Literature