ID: ALA5176826

Max Phase: Preclinical

Molecular Formula: C20H15ClN2O4

Molecular Weight: 382.80

Representations

Canonical SMILES:  CC(=O)N1N=C(c2c(O)c3ccccc3oc2=O)CC1c1ccccc1Cl

Standard InChI:  InChI=1S/C20H15ClN2O4/c1-11(24)23-16(12-6-2-4-8-14(12)21)10-15(22-23)18-19(25)13-7-3-5-9-17(13)27-20(18)26/h2-9,16,25H,10H2,1H3

Standard InChI Key:  CDZRXVMQLQSKPO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 382.80

Molecular Weight (Monoisotopic): 382.0720

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 83.11

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.09

CX Basic pKa:

CX LogP: 2.92

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.52

References

1. 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]

2. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature