ID: ALA5207649

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O4

Molecular Weight: 400.86

Representations

Canonical SMILES:  CCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl

Standard InChI:  InChI=1S/C21H21ClN2O4/c1-5-28-17-7-6-13(8-16(17)22)15-11-23-12-24-20(15)14-9-18(25-2)21(27-4)19(10-14)26-3/h6-12H,5H2,1-4H3

Standard InChI Key:  PMXUZPJQMLRIPX-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: 400.86

Molecular Weight (Monoisotopic): 400.1190

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 62.70

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: 1.87

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.64

References

1. Huo Z, Liu K, Zhang X, Liang Y, Sun X..  (2022)  Discovery of pyrimidine-bridged CA-4 CBSIs for the treatment of cervical cancer in combination with cisplatin with significantly reduced nephrotoxicity.,  235  [PMID:35339837] [10.1016/j.ejmech.2022.114271]

Source

Source(1):

• Scientific Literature