8-Fluoro-2-(4-methylpiperazin-1-yl)indolo[2,1-b]quinazoline-6,12-dione

ID: ALA4536439

Chembl Id: CHEMBL4536439

PubChem CID: 85469240

Max Phase: Preclinical

Molecular Formula: C20H17FN4O2

Molecular Weight: 364.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1

Standard InChI:  InChI=1S/C20H17FN4O2/c1-23-6-8-24(9-7-23)13-3-4-16-14(11-13)20(27)25-17-5-2-12(21)10-15(17)18(26)19(25)22-16/h2-5,10-11H,6-9H2,1H3

Standard InChI Key:  OSSUXLNEXORTJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536439

   8-Fluoro-2-(4-methylpiperazin-1-yl)indolo[2,1-b]quinazoline-6,12-dione

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: 364.38

Molecular Weight (Monoisotopic): 364.1336

AlogP: 1.82

#Rotatable Bonds: 1

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.59

CX LogP: 2.49

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -0.84

References

1. Yang D, Zhang S, Fang X, Guo L, Hu N, Guo Z, Li X, Yang S, He JC, Kuang C, Yang Q..  (2019)  N-Benzyl/Aryl Substituted Tryptanthrin as Dual Inhibitors of Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase.,  62  (20): [PMID:31580660] [10.1021/acs.jmedchem.9b01079]

2. He G, Wan S, Wu Y, Chu Z, Shen H, Zhang S, Chen L, Bao Z, Gu S, Huang J, Huang L, Gong G, Zou Y, Zhu Q, Xu Y..  (2022)  Discovery of the First Selective IDO2 Inhibitor As Novel Immunotherapeutic Avenues for Rheumatoid Arthritis.,  65  (21.0): [PMID:35952367] [10.1021/acs.jmedchem.2c00263]

Source

Source(1):

• Scientific Literature