ID: ALA2298872

Max Phase: Preclinical

Molecular Formula: C24H19ClN4O3S

Molecular Weight: 478.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccccc1

Standard InChI:  InChI=1S/C24H19ClN4O3S/c25-21-22(15-8-2-1-3-9-15)29(23(21)31)27-24(32)26-14-20(30)28-16-10-4-6-12-18(16)33-19-13-7-5-11-17(19)28/h1-13,21-22H,14H2,(H2,26,27,32)

Standard InChI Key:  TVSPUTPGVFTAAE-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: 478.96

Molecular Weight (Monoisotopic): 478.0866

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.74

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