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

ID: ALA4437046

Chembl Id: CHEMBL4437046

PubChem CID: 91758737

Max Phase: Preclinical

Molecular Formula: C21H19FN4O2

Molecular Weight: 378.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)CC1

Standard InChI:  InChI=1S/C21H19FN4O2/c1-24-6-8-25(9-7-24)12-13-2-4-17-15(10-13)21(28)26-18-5-3-14(22)11-16(18)19(27)20(26)23-17/h2-5,10-11H,6-9,12H2,1H3

Standard InChI Key:  GJCZYPVNSMSOLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437046

   8-Fluoro-2-[(4-methylpiperazin-1-yl)methyl]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: 378.41

Molecular Weight (Monoisotopic): 378.1492

AlogP: 1.82

#Rotatable Bonds: 2

Polar Surface Area: 58.44

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.61

CX LogP: 2.33

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -0.91

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. Huo C, Luo Z, Ning X, Kang X, Yan Q, Guo Y, Li G, Wang Z, Li Y, Qian S..  (2022)  4,6-Disubstituted-1H-Indazole-4-Amine derivatives with immune-chemotherapy effect and in vivo antitumor activity.,  241  [PMID:35952399] [10.1016/j.ejmech.2022.114625]

Source

Source(1):

• Scientific Literature