3-(4-(1-(2-hydroxy-2-methylpropyl)-1H-pyrazol-4-yl)benzyl)-N-methyl-1H-indazole-5-carboxamide

ID: ALA3775775

Chembl Id: CHEMBL3775775

PubChem CID: 118959791

Max Phase: Preclinical

Molecular Formula: C23H25N5O2

Molecular Weight: 403.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc2[nH]nc(Cc3ccc(-c4cnn(CC(C)(C)O)c4)cc3)c2c1

Standard InChI:  InChI=1S/C23H25N5O2/c1-23(2,30)14-28-13-18(12-25-28)16-6-4-15(5-7-16)10-21-19-11-17(22(29)24-3)8-9-20(19)26-27-21/h4-9,11-13,30H,10,14H2,1-3H3,(H,24,29)(H,26,27)

Standard InChI Key:  MJZXLJIFSOYQOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775775

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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: 403.49

Molecular Weight (Monoisotopic): 403.2008

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.65

CX Basic pKa: 2.16

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.13

References

1. Schiemann K, Mallinger A, Wienke D, Esdar C, Poeschke O, Busch M, Rohdich F, Eccles SA, Schneider R, Raynaud FI, Czodrowski P, Musil D, Schwarz D, Urbahns K, Blagg J..  (2016)  Discovery of potent and selective CDK8 inhibitors from an HSP90 pharmacophore.,  26  (5): [PMID:26852363] [10.1016/j.bmcl.2016.01.062]

Source

Source(1):

• Scientific Literature