ID: ALA4521985

Max Phase: Preclinical

Molecular Formula: C21H25N3O2

Molecular Weight: 351.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21

Standard InChI:  InChI=1S/C21H25N3O2/c1-24(2)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(25)23-22/h3-4,6-10,12H,5,11,13-14,22H2,1-2H3,(H,23,25)/b18-8+

Standard InChI Key:  YZOLUQIAJRPDPW-QGMBQPNBSA-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: 351.45

Molecular Weight (Monoisotopic): 351.1947

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa: 9.76

CX LogP: 2.37

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.42

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. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B..  (2021)  Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions.,  64  (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180]

Source

Source(1):

• Scientific Literature