2-(5-((Cyclopropylmethyl)(4-fluoronaphthalen-1-yl)amino)-4-methoxypyrimidine-2-carbonyl)cyclopropanecarboxylic acid::US20160326143, 58

ID: ALA3947774

Chembl Id: CHEMBL3947774

PubChem CID: 122670077

Max Phase: Preclinical

Molecular Formula: C24H22FN3O4

Molecular Weight: 435.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(C(=O)C2CC2C(=O)O)ncc1N(CC1CC1)c1ccc(F)c2ccccc12

Standard InChI:  InChI=1S/C24H22FN3O4/c1-32-23-20(11-26-22(27-23)21(29)16-10-17(16)24(30)31)28(12-13-6-7-13)19-9-8-18(25)14-4-2-3-5-15(14)19/h2-5,8-9,11,13,16-17H,6-7,10,12H2,1H3,(H,30,31)

Standard InChI Key:  FQVKCACGQRZUTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3947774

   ---

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

Calculated Properties

Molecular Weight: 435.46

Molecular Weight (Monoisotopic): 435.1594

AlogP: 4.23

#Rotatable Bonds: 8

Polar Surface Area: 92.62

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 2.08

CX LogP: 3.73

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.71

References

1.  (2016)  COMPOUNDS AND USES, 

Source

Source(1):

• BindingDB Database