3-{[8-(4-Fluoro-1-methyl-1H-indol-6-yl)quinoxalin-6-yl]amino}-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide

ID: ALA4542245

Chembl Id: CHEMBL4542245

PubChem CID: 122690977

Max Phase: Preclinical

Molecular Formula: C28H26FN7O

Molecular Weight: 495.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(NC(=O)c2ccncc2Nc2cc(-c3cc(F)c4ccn(C)c4c3)c3nccnc3c2)C1

Standard InChI:  InChI=1S/C28H26FN7O/c1-35-9-4-18(16-35)34-28(37)21-3-6-30-15-25(21)33-19-13-22(27-24(14-19)31-7-8-32-27)17-11-23(29)20-5-10-36(2)26(20)12-17/h3,5-8,10-15,18,33H,4,9,16H2,1-2H3,(H,34,37)

Standard InChI Key:  UTQCFIUGBIYRNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542245

   ---

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: 495.56

Molecular Weight (Monoisotopic): 495.2183

AlogP: 4.50

#Rotatable Bonds: 5

Polar Surface Area: 87.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.92

CX LogP: 3.97

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.29

References

1. Boutard N, Białas A, Sabiniarz A, Guzik P, Banaszak K, Biela A, Bień M, Buda A, Bugaj B, Cieluch E, Cierpich A, Dudek Ł, Eggenweiler HM, Fogt J, Gaik M, Gondela A, Jakubiec K, Jurzak M, Kitlińska A, Kowalczyk P, Kujawa M, Kwiecińska K, Leś M, Lindemann R, Maciuszek M, Mikulski M, Niedziejko P, Obara A, Pawlik H, Rzymski T, Sieprawska-Lupa M, Sowińska M, Szeremeta-Spisak J, Stachowicz A, Tomczyk MM, Wiklik K, Włoszczak Ł, Ziemiańska S, Zarębski A, Brzózka K, Nowak M, Fabritius CH..  (2019)  Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.,  29  (4): [PMID:30626557] [10.1016/j.bmcl.2018.12.034]

2. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

Source

Source(1):

• Scientific Literature