N-(4-(2-(1-cyclopropylpiperidin-4-yl)-4-(3-((2,5-difluorophenyl)sulfonamido)-2-fluorophenyl)thiazol-5-yl)pyridin-2-yl)acetamide

ID: ALA5283675

Chembl Id: CHEMBL5283675

Max Phase: Preclinical

Molecular Formula: C30H28F3N5O3S2

Molecular Weight: 627.71

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1

Standard InChI:  InChI=1S/C30H28F3N5O3S2/c1-17(39)35-26-15-19(9-12-34-26)29-28(36-30(42-29)18-10-13-38(14-11-18)21-6-7-21)22-3-2-4-24(27(22)33)37-43(40,41)25-16-20(31)5-8-23(25)32/h2-5,8-9,12,15-16,18,21,37H,6-7,10-11,13-14H2,1H3,(H,34,35,39)

Standard InChI Key:  WXOCHOSJBRDQIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283675

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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: 627.71

Molecular Weight (Monoisotopic): 627.1586

AlogP: 6.39

#Rotatable Bonds: 8

Polar Surface Area: 104.29

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.49

CX Basic pKa: 8.66

CX LogP: 3.88

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.64

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