2-(3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one

ID: ALA4587596

Chembl Id: CHEMBL4587596

PubChem CID: 71731515

Max Phase: Preclinical

Molecular Formula: C20H22FN5O

Molecular Weight: 367.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C

Standard InChI:  InChI=1S/C20H22FN5O/c1-10-18(26-20(2,3)4)25-17-14(23-10)6-5-12(21)16(17)15-9-11-13(24-15)7-8-22-19(11)27/h5-6,9,24H,7-8H2,1-4H3,(H,22,27)(H,25,26)

Standard InChI Key:  YIZTXYBSHMFWTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587596

   2-(3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 3.57

#Rotatable Bonds: 2

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 1.69

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.78

References

1. 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(1):

• Scientific Literature