5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

ID: ALA5287468

Chembl Id: CHEMBL5287468

Max Phase: Preclinical

Molecular Formula: C19H18N4O2

Molecular Weight: 334.38

Names and Identifiers

Canonical SMILES:  OCCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1

Standard InChI:  InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18-

Standard InChI Key:  DEZZLWQELQORIU-PYCFMQQDSA-N

Alternative Forms

1. Parent:

   

   ALA5287468

   ---

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: 334.38

Molecular Weight (Monoisotopic): 334.1430

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 83.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.42

CX Basic pKa: 3.76

CX LogP: 2.05

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.71

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature