2-(1-ethyl-1,2,3,4-tetrahydroquinolin-7-yl)-6,7-dimethoxy-4-(piperidine-1-carbonyl)isoquinolin-1(2H)-one

ID: ALA5281835

Chembl Id: CHEMBL5281835

Max Phase: Preclinical

Molecular Formula: C28H33N3O4

Molecular Weight: 475.59

Names and Identifiers

Canonical SMILES:  CCN1CCCc2ccc(-n3cc(C(=O)N4CCCCC4)c4cc(OC)c(OC)cc4c3=O)cc21

Standard InChI:  InChI=1S/C28H33N3O4/c1-4-29-14-8-9-19-10-11-20(15-24(19)29)31-18-23(27(32)30-12-6-5-7-13-30)21-16-25(34-2)26(35-3)17-22(21)28(31)33/h10-11,15-18H,4-9,12-14H2,1-3H3

Standard InChI Key:  VIUWAAUICLJGIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281835

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.59

Molecular Weight (Monoisotopic): 475.2471

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 64.01

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -0.94

References

1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B..  (2021)  Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development.,  222  [PMID:34126459] [10.1016/j.ejmech.2021.113574]

Source

Source(1):

• Scientific Literature