ID: ALA3799746

Max Phase: Preclinical

Molecular Formula: C22H15ClF3N5O3S

Molecular Weight: 521.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)sc3c2)ccn1

Standard InChI:  InChI=1S/C22H15ClF3N5O3S/c1-27-19(32)17-9-13(6-7-28-17)34-12-3-5-16-18(10-12)35-21(30-16)31-20(33)29-11-2-4-15(23)14(8-11)22(24,25)26/h2-10H,1H3,(H,27,32)(H2,29,30,31,33)

Standard InChI Key:  IOTROVDBTOGLFR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 521.91

Molecular Weight (Monoisotopic): 521.0536

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 105.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.29

CX Basic pKa: 3.02

CX LogP: 5.17

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -2.08

References

1. El-Damasy AK, Lee JH, Seo SH, Cho NC, Pae AN, Keum G..  (2016)  Design and synthesis of new potent anticancer benzothiazole amides and ureas featuring pyridylamide moiety and possessing dual B-Raf(V600E) and C-Raf kinase inhibitory activities.,  115  [PMID:27017549] [10.1016/j.ejmech.2016.02.039]

Source

Source(1):

• Scientific Literature