2-((3-((6-((4-Bromophenyl)thio)-2-cyano-1-oxo-1H-phenalen-3-yl)amino)propanamido)methyl)benzoic acid

ID: ALA4777045

PubChem CID: 162643089

Max Phase: Preclinical

Molecular Formula: C31H22BrN3O4S

Molecular Weight: 612.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1=C(NCCC(=O)NCc2ccccc2C(=O)O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C31H22BrN3O4S/c32-19-8-10-20(11-9-19)40-26-13-12-23-28-22(26)6-3-7-24(28)30(37)25(16-33)29(23)34-15-14-27(36)35-17-18-4-1-2-5-21(18)31(38)39/h1-13,34H,14-15,17H2,(H,35,36)(H,38,39)

Standard InChI Key:  WQTHGCHYXVDNIX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.5893  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6005  -13.5605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130  -13.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4505  -15.1624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.7310  -13.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1754  -12.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4777045

   ---

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: 612.51

Molecular Weight (Monoisotopic): 611.0514

AlogP: 6.18

#Rotatable Bonds: 9

Polar Surface Area: 119.29

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.80

CX Basic pKa: ┄

CX LogP: 5.23

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.00

References

1. Wang Z,Song T,Guo Z,Cao K,Chen C,Feng Y,Wang H,Yin F,Zhou S,Dai J,Zhang Z.  (2020)  Targeting the Allosteric Pathway That Interconnects the Core-Functional Scaffold and the Distal Phosphorylation Sites for Specific Dephosphorylation of Bcl-2.,  63  (22): [PMID:33197310] [10.1021/acs.jmedchem.0c01290]

Source

Source(1):

• Scientific Literature