3-(6-(4-bromophenylthio)-2-cyano-1-oxo-1H-phenalen-3-ylamino)-N-(4-(dimethylamino)benzyl)propanamide

ID: ALA4764983

PubChem CID: 162661143

Max Phase: Preclinical

Molecular Formula: C32H27BrN4O2S

Molecular Weight: 611.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(CNC(=O)CCNC2=C(C#N)C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc2c34)cc1

Standard InChI:  InChI=1S/C32H27BrN4O2S/c1-37(2)22-10-6-20(7-11-22)19-36-29(38)16-17-35-31-25-14-15-28(40-23-12-8-21(33)9-13-23)24-4-3-5-26(30(24)25)32(39)27(31)18-34/h3-15,35H,16-17,19H2,1-2H3,(H,36,38)

Standard InChI Key:  FHELUVXSXKRRCT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.5450  -11.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791  -11.7038    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    8.3322   -0.6340    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:

   

   ALA4764983

   ---

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: 611.57

Molecular Weight (Monoisotopic): 610.1038

AlogP: 6.55

#Rotatable Bonds: 9

Polar Surface Area: 85.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.85

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.23

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