N-(3-(3-(4-chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1H-pyrazol-1-yl)phenyl)-3-(4-ethylpiperazin-1-yl)propanamide

ID: ALA5291091

Chembl Id: CHEMBL5291091

Max Phase: Preclinical

Molecular Formula: C30H33ClN6O2

Molecular Weight: 545.09

Names and Identifiers

Canonical SMILES:  CCN1CCN(CCC(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(OC)c4)n3)c2)CC1

Standard InChI:  InChI=1S/C30H33ClN6O2/c1-3-35-15-17-36(18-16-35)14-11-29(38)33-24-5-4-6-25(20-24)37-21-26(22-9-12-32-13-10-22)30(34-37)23-7-8-27(31)28(19-23)39-2/h4-10,12-13,19-21H,3,11,14-18H2,1-2H3,(H,33,38)

Standard InChI Key:  KYADEHTYBROPGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291091

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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: 545.09

Molecular Weight (Monoisotopic): 544.2354

AlogP: 5.23

#Rotatable Bonds: 9

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: 8.33

CX LogP: 4.54

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.85

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