8-(5-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)pentanoyl)-5,6-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one

ID: ALA4293999

Chembl Id: CHEMBL4293999

PubChem CID: 129103318

Max Phase: Preclinical

Molecular Formula: C28H30FN3O3

Molecular Weight: 475.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2

Standard InChI:  InChI=1S/C28H30FN3O3/c29-22-5-6-23-25(17-22)35-30-27(23)18-8-12-31(13-9-18)11-2-1-3-24(33)21-15-19-4-7-26(34)32-14-10-20(16-21)28(19)32/h5-6,15-18H,1-4,7-14H2

Standard InChI Key:  ACOZPXLCYUQMHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4293999

   ---

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: 475.56

Molecular Weight (Monoisotopic): 475.2271

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 66.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.45

CX LogP: 3.77

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.15

References

1. Cao X, Zhang Y, Chen Y, Qiu Y, Yu M, Xu X, Liu X, Liu BF, Zhang L, Zhang G..  (2018)  Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics.,  61  (22): [PMID:30383372] [10.1021/acs.jmedchem.8b01096]

2. Jin J,Zhang K,Dou F,Hao C,Zhang Y,Cao X,Gao L,Xiong J,Liu X,Liu BF,Zhang G,Chen Y.  (2020)  Isoquinolinone derivatives as potent CNS multi-receptor D/5-HT/5-HT/5-HT/5-HT agents: Synthesis and pharmacological evaluation.,  207  [PMID:32877805] [10.1016/j.ejmech.2020.112709]

Source

Source(1):

• Scientific Literature