ID: ALA2297447

Max Phase: Preclinical

Molecular Formula: C23H18Cl2N2O4

Molecular Weight: 457.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C2(Nc3cc(Cl)ccc3OC)C(=O)c3ccccc3C2=O)c(Cl)cc1N

Standard InChI:  InChI=1S/C23H18Cl2N2O4/c1-30-19-8-7-12(24)9-18(19)27-23(15-10-20(31-2)17(26)11-16(15)25)21(28)13-5-3-4-6-14(13)22(23)29/h3-11,27H,26H2,1-2H3

Standard InChI Key:  BRWFNHGDICGMTB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.31

Molecular Weight (Monoisotopic): 456.0644

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 90.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.91

CX Basic pKa: 3.22

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.29

References

1. Sahu KB, Banerjee M, Ghosh S, Maity A, Mondal S, Paira R, Hazra A, Karmakar S, Samanta A, Mondal NB.  (2013)  I2 catalyzed FriedelCrafts alkylation reaction of substituted anilines with ninhydrin: formation of novel products and their antimicrobial evaluation,  22  (4): [10.1007/s00044-012-0202-z]

Source

Source(1):

• Scientific Literature