(6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl)(isoindolin-2-yl)methanone

ID: ALA5270493

Chembl Id: CHEMBL5270493

Max Phase: Preclinical

Molecular Formula: C24H21N3O2

Molecular Weight: 383.45

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N4Cc5ccccc5C4)cc23)c1

Standard InChI:  InChI=1S/C24H21N3O2/c1-15-5-4-6-16(9-15)10-21-19-11-20(23(28)12-22(19)26-25-21)24(29)27-13-17-7-2-3-8-18(17)14-27/h2-9,11-12,28H,10,13-14H2,1H3,(H,25,26)

Standard InChI Key:  WAKJOUVIVRSNKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270493

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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: 383.45

Molecular Weight (Monoisotopic): 383.1634

AlogP: 4.32

#Rotatable Bonds: 3

Polar Surface Area: 69.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.67

CX Basic pKa: 2.09

CX LogP: 4.90

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.92

References

1. Wu D, Zhang Z, Chen X, Yan Y, Liu X..  (2021)  Angel or Devil ? - CDK8 as the new drug target.,  213  [PMID:33257171] [10.1016/j.ejmech.2020.113043]

Source

Source(1):

• Scientific Literature