ID: ALA111952

Max Phase: Preclinical

Molecular Formula: C14H10ClNO2

Molecular Weight: 259.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCl)N1c2ccccc2Oc2ccccc21

Standard InChI:  InChI=1S/C14H10ClNO2/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8H,9H2

Standard InChI Key:  KHISCTNTKATZDF-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: 259.69

Molecular Weight (Monoisotopic): 259.0400

AlogP: 3.70

#Rotatable Bonds: 1

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.48

References

1. Thimmaiah KN, Horton JK, Seshadri R, Israel M, Houghton JA, Harwood FC, Houghton PJ..  (1992)  Synthesis and chemical characterization of N-substituted phenoxazines directed toward reversing vinca alkaloid resistance in multidrug-resistant cancer cells.,  35  (18): [PMID:1527786] [10.1021/jm00096a009]

2. Vock CA, Ang WH, Scolaro C, Phillips AD, Lagopoulos L, Juillerat-Jeanneret L, Sava G, Scopelliti R, Dyson PJ..  (2007)  Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.,  50  (9): [PMID:17419606] [10.1021/jm070039f]

3. Sarmiento GP, Vitale RG, Afeltra J, Moltrasio GY, Moglioni AG..  (2011)  Synthesis and antifungal activity of some substituted phenothiazines and related compounds.,  46  (1): [PMID:21093111] [10.1016/j.ejmech.2010.10.019]

Source

Source(1):

• Scientific Literature