1-(10H-phenothiazin-10-yl)propan-2-yl-1-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)propan-2-yl-carbonate

ID: ALA4241535

Chembl Id: CHEMBL4241535

PubChem CID: 145984475

Max Phase: Preclinical

Molecular Formula: C26H27N5O5S

Molecular Weight: 521.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CN1c2ccccc2Sc2ccccc21)OC(=O)OC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C26H27N5O5S/c1-16(13-30-15-27-23-22(30)24(32)29(4)25(33)28(23)3)35-26(34)36-17(2)14-31-18-9-5-7-11-20(18)37-21-12-8-6-10-19(21)31/h5-12,15-17H,13-14H2,1-4H3

Standard InChI Key:  KNSLVSHWLNIXMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4241535

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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: 521.60

Molecular Weight (Monoisotopic): 521.1733

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 100.59

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.78

References

1. Borowiecki P, Wińska P, Bretner M, Gizińska M, Koronkiewicz M, Staniszewska M..  (2018)  Synthesis of novel proxyphylline derivatives with dual Anti-Candida albicans and anticancer activity.,  150  [PMID:29533875] [10.1016/j.ejmech.2018.02.077]

Source

Source(1):

• Scientific Literature