ID: ALA2046801

Max Phase: Preclinical

Molecular Formula: C35H24F6N6OS

Molecular Weight: 690.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(Cc1ccccc1)c1cn(-c2ccc(-c3cn4c(n3)sc3ccccc34)cc2)nn1

Standard InChI:  InChI=1S/C35H24F6N6OS/c36-34(37,38)24-14-22(15-25(18-24)35(39,40)41)17-32(48)42-27(16-21-6-2-1-3-7-21)29-20-47(45-44-29)26-12-10-23(11-13-26)28-19-46-30-8-4-5-9-31(30)49-33(46)43-28/h1-15,18-20,27H,16-17H2,(H,42,48)

Standard InChI Key:  MTAJQEWXJJHUJL-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: 690.67

Molecular Weight (Monoisotopic): 690.1636

AlogP: 8.48

#Rotatable Bonds: 8

Polar Surface Area: 77.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.31

CX Basic pKa: 3.38

CX LogP: 8.50

CX LogD: 8.50

Aromatic Rings: 7

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -1.58

References

1. Colombo F, Tintori C, Furlan A, Borrelli S, Christodoulou MS, Dono R, Maina F, Botta M, Amat M, Bosch J, Passarella D..  (2012)  'Click' synthesis of a triazole-based inhibitor of Met functions in cancer cells.,  22  (14): [PMID:22738633] [10.1016/j.bmcl.2012.05.078]

Source

Source(1):

• Scientific Literature