US9394297, 297

ID: ALA3979182

Chembl Id: CHEMBL3979182

PubChem CID: 71731781

Max Phase: Preclinical

Molecular Formula: C20H22FN5O

Molecular Weight: 367.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(F)c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c2nc1NC(C)(C)C

Standard InChI:  InChI=1S/C20H22FN5O/c1-9-16-11(19(27)23-9)8-14(24-16)15-12(21)6-7-13-17(15)25-18(10(2)22-13)26-20(3,4)5/h6-9,24H,1-5H3,(H,23,27)(H,25,26)/t9-/m1/s1

Standard InChI Key:  GPGQKMLTKINISD-SECBINFHSA-N

Alternative Forms

1. Parent:

   

   ALA3979182

   (6R)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

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: 367.43

Molecular Weight (Monoisotopic): 367.1808

AlogP: 4.09

#Rotatable Bonds: 2

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.43

CX Basic pKa: 1.69

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.62

References

1.  (2016)  Amides as pim inhibitors, 

2. Pettus LH, Andrews KL, Booker SK, Chen J, Cee VJ, Chavez F, Chen Y, Eastwood H, Guerrero N, Herberich B, Hickman D, Lanman BA, Laszlo J, Lee MR, Lipford JR, Mattson B, Mohr C, Nguyen Y, Norman MH, Powers D, Reed AB, Rex K, Sastri C, Tamayo N, Wang P, Winston JT, Wu B, Wu T, Wurz RP, Xu Y, Zhou Y, Tasker AS, Wang HL..  (2016)  Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.,  59  (13): [PMID:27285051] [10.1021/acs.jmedchem.6b00610]

Source

Source(2):

• Scientific Literature
• BindingDB Database