ID: ALA3953738

Max Phase: Preclinical

Molecular Formula: C17H15N5O2

Molecular Weight: 321.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(nc1C=O)N(C(=O)Nc1ccc(C#N)cn1)CCC2

Standard InChI:  InChI=1S/C17H15N5O2/c1-11-7-13-3-2-6-22(16(13)20-14(11)10-23)17(24)21-15-5-4-12(8-18)9-19-15/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,21,24)

Standard InChI Key:  MHOAWYIRASPLAH-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: 321.34

Molecular Weight (Monoisotopic): 321.1226

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 98.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.95

CX Basic pKa: 1.13

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -1.53

References

1.  (2016)  Ring-fused bicyclic pyridyl derivatives as FGFR4 inhibitors, 

2. Fairhurst RA,Knoepfel T,Buschmann N,Leblanc C,Mah R,Todorov M,Nimsgern P,Ripoche S,Niklaus M,Warin N,Luu VH,Madoerin M,Wirth J,Graus-Porta D,Weiss A,Kiffe M,Wartmann M,Kinyamu-Akunda J,Sterker D,Stamm C,Adler F,Buhles A,Schadt H,Couttet P,Blank J,Galuba I,Trappe J,Voshol J,Ostermann N,Zou C,Berghausen J,Del Rio Espinola A,Jahnke W,Furet P.  (2020)  Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4.,  63  (21.0): [PMID:32930584] [10.1021/acs.jmedchem.0c01019]

Source

Source(2):

• Scientific Literature
• BindingDB Database