ID: ALA4533690

Max Phase: Preclinical

Molecular Formula: C24H25FN4O3

Molecular Weight: 436.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F

Standard InChI:  InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)

Standard InChI Key:  ZKLQWWOVTJLLRS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 436.49

Molecular Weight (Monoisotopic): 436.1911

AlogP: 2.09

#Rotatable Bonds: 6

Polar Surface Area: 87.20

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.65

CX Basic pKa: 8.54

CX LogP: 2.07

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.89

References

1. Jain PG, Patel BD..  (2019)  Medicinal chemistry approaches of poly ADP-Ribose polymerase 1 (PARP1) inhibitors as anticancer agents - A recent update.,  165  [PMID:30684797] [10.1016/j.ejmech.2019.01.024]

2. Liu T, Song S, Wang X, Hao J..  (2021)  Small-molecule inhibitors of breast cancer-related targets: Potential therapeutic agents for breast cancer.,  210  [PMID:33158576] [10.1016/j.ejmech.2020.112954]

3. Bansal R, Malhotra A..  (2021)  Therapeutic progression of quinazolines as targeted chemotherapeutic agents.,  211  [PMID:33243532] [10.1016/j.ejmech.2020.113016]

4. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T..  (2022)  Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment.,  65  (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352]

Source

Source(1):

• Scientific Literature