1-(3-Chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl)-3-(2-oxo-2-(10H-phenothiazin-10-yl)ethyl)urea

ID: ALA2298870

PubChem CID: 76309674

Max Phase: Preclinical

Molecular Formula: C25H21ClN4O4S

Molecular Weight: 508.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C(Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1

Standard InChI:  InChI=1S/C25H21ClN4O4S/c1-34-16-12-10-15(11-13-16)23-22(26)24(32)30(23)28-25(33)27-14-21(31)29-17-6-2-4-8-19(17)35-20-9-5-3-7-18(20)29/h2-13,22-23H,14H2,1H3,(H2,27,28,33)

Standard InChI Key:  PRFDZUYKDHMEGD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2298870

   1-[3-Chloro-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]-3-(2-oxo-2-phenothiazin-10-ylethyl)urea

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

Calculated Properties

Molecular Weight: 508.99

Molecular Weight (Monoisotopic): 508.0972

AlogP: 4.23

#Rotatable Bonds: 5

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.72

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