N-cyclopentyl-2-((4-(3-fluorophenethyl)-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide

ID: ALA4537873

PubChem CID: 155548731

Max Phase: Preclinical

Molecular Formula: C25H26FN5O2S2

Molecular Weight: 511.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1cccc(F)c1)NC1CCCC1

Standard InChI:  InChI=1S/C25H26FN5O2S2/c26-18-7-5-6-17(14-18)12-13-30-22(15-31-20-10-3-4-11-21(20)35-25(31)33)28-29-24(30)34-16-23(32)27-19-8-1-2-9-19/h3-7,10-11,14,19H,1-2,8-9,12-13,15-16H2,(H,27,32)

Standard InChI Key:  VGNWZFCFBHWXJP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.3048   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0129   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5089   -3.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9022   -4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7144   -4.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8796   -3.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1695   -3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9223   -7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2647   -5.3050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0631   -5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6134   -5.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4117   -5.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3654   -6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9621   -6.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1139   -6.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7771   -6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703   -7.6322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 21 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537873

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 511.65

Molecular Weight (Monoisotopic): 511.1512

AlogP: 4.24

#Rotatable Bonds: 9

Polar Surface Area: 81.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -2.43

References

1. Roberti M, Schipani F, Bagnolini G, Milano D, Giacomini E, Falchi F, Balboni A, Manerba M, Farabegoli F, De Franco F, Robertson J, Minucci S, Pallavicini I, Di Stefano G, Girotto S, Pellicciari R, Cavalli A..  (2019)  Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells.,  165  [PMID:30660828] [10.1016/j.ejmech.2019.01.008]

Source

Source(1):

• Scientific Literature