ID: ALA5289891

Max Phase: Preclinical

Molecular Formula: C24H21FN6O3S

Molecular Weight: 492.54

Representations

Canonical SMILES:  O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1

Standard InChI:  InChI=1S/C24H21FN6O3S/c25-18-7-4-6-17(16-18)21-22(31-14-15-34-24(31)30-21)20-10-13-27-23(29-20)26-11-5-12-28-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,28H,5,11-12H2,(H,26,27,29)

Standard InChI Key:  DMEBBSDHOMWAOU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 492.54

Molecular Weight (Monoisotopic): 492.1380

AlogP: 3.97

#Rotatable Bonds: 9

Polar Surface Area: 114.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa: 3.41

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.60

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