6,7-dimethoxy-2-(5-methylbenzo[d]isoxazol-3-yl)-4-(piperidine-1-carbonyl)isoquinolin-1(2H)-one

ID: ALA5275347

Chembl Id: CHEMBL5275347

Max Phase: Preclinical

Molecular Formula: C25H25N3O5

Molecular Weight: 447.49

Names and Identifiers

Canonical SMILES:  COc1cc2c(C(=O)N3CCCCC3)cn(-c3noc4ccc(C)cc34)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C25H25N3O5/c1-15-7-8-20-18(11-15)23(26-33-20)28-14-19(24(29)27-9-5-4-6-10-27)16-12-21(31-2)22(32-3)13-17(16)25(28)30/h7-8,11-14H,4-6,9-10H2,1-3H3

Standard InChI Key:  QRMYHYZQUGJBBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275347

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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: 447.49

Molecular Weight (Monoisotopic): 447.1794

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.90

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