ID: ALA2298864

Max Phase: Preclinical

Molecular Formula: C24H18Cl2N4O3S

Molecular Weight: 513.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H18Cl2N4O3S/c25-15-7-5-6-14(12-15)22-21(26)23(32)30(22)28-24(33)27-13-20(31)29-16-8-1-3-10-18(16)34-19-11-4-2-9-17(19)29/h1-12,21-22H,13H2,(H2,27,28,33)

Standard InChI Key:  SIJFCEGUKDOVDI-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: 513.41

Molecular Weight (Monoisotopic): 512.0477

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.92

References

1. Rajasekaran A, Devi KS.  (2013)  Synthesis and biological evaluation of 1-(3-chloro-2-oxo-4-phenylazetidin-1-yl)-3-(2-oxo-2-(10H-phenothiazin-10-yl)ethyl)urea derivatives,  22  (6): [10.1007/s00044-012-0255-z]

Source

Source(1):

• Scientific Literature