ID: ALA5289047

Max Phase: Preclinical

Molecular Formula: C30H31F3N4O5S

Molecular Weight: 616.66

Representations

Canonical SMILES:  CCCCN1CCN(Oc2cc3nccc(Oc4ccc(NS(=O)(=O)c5cc(F)ccc5F)cc4F)c3cc2OC)CC1

Standard InChI:  InChI=1S/C30H31F3N4O5S/c1-3-4-11-36-12-14-37(15-13-36)42-29-19-25-22(18-28(29)40-2)26(9-10-34-25)41-27-8-6-21(17-24(27)33)35-43(38,39)30-16-20(31)5-7-23(30)32/h5-10,16-19,35H,3-4,11-15H2,1-2H3

Standard InChI Key:  RGDDKAFOFBAGKP-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: 616.66

Molecular Weight (Monoisotopic): 616.1967

AlogP: 5.97

#Rotatable Bonds: 11

Polar Surface Area: 93.23

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.46

CX Basic pKa: 7.51

CX LogP: 4.08

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.41

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