6-fluoro-N-methyl-2-((4-(1-(methylamino)ethyl)phenyl)amino)benzo[d]thiazole-4-carboxamide

ID: ALA5198022

PubChem CID: 168289030

Max Phase: Preclinical

Molecular Formula: C18H19FN4OS

Molecular Weight: 358.44

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(F)cc2sc(Nc3ccc(C(C)NC)cc3)nc12

Standard InChI:  InChI=1S/C18H19FN4OS/c1-10(20-2)11-4-6-13(7-5-11)22-18-23-16-14(17(24)21-3)8-12(19)9-15(16)25-18/h4-10,20H,1-3H3,(H,21,24)(H,22,23)

Standard InChI Key:  UMLPZZNKHOYHQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.4298   -2.0384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -0.7033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8802   -1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1179    2.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2927    2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6410    0.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2118    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198022

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.44

Molecular Weight (Monoisotopic): 358.1264

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 66.05

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 9.53

CX LogP: 3.43

CX LogD: 1.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.97

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature