(S)-4-acrylamido-N-(5-(5-((1-hydroxy-3-phenylpropan-2-yl)amino)pyridin-3-yl)-1H-indazol-3-yl)benzamide

ID: ALA5269885

Chembl Id: CHEMBL5269885

Max Phase: Preclinical

Molecular Formula: C31H28N6O3

Molecular Weight: 532.60

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)Cc5ccccc5)c4)cc23)cc1

Standard InChI:  InChI=1S/C31H28N6O3/c1-2-29(39)34-24-11-8-21(9-12-24)31(40)35-30-27-16-22(10-13-28(27)36-37-30)23-15-25(18-32-17-23)33-26(19-38)14-20-6-4-3-5-7-20/h2-13,15-18,26,33,38H,1,14,19H2,(H,34,39)(H2,35,36,37,40)/t26-/m0/s1

Standard InChI Key:  AJNPBOWCTJZTHG-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA5269885

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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: 532.60

Molecular Weight (Monoisotopic): 532.2223

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 132.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.07

CX Basic pKa: 4.95

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -0.91

References

1. Yang B, Zhang H, Li N, Gao L, Jiang H, Kan W, Yuan H, Li J, Zhao D, Xiong B, Zhou Y, Guo D, Liu T..  (2022)  Discovery of Novel N-(5-(Pyridin-3-yl)-1H-indazol-3-yl)benzamide Derivatives as Potent Cyclin-Dependent Kinase 7 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease.,  65  (23.0): [PMID:36384292] [10.1021/acs.jmedchem.2c01334]

Source

Source(1):

• Scientific Literature