(E)-3-(1-Benzyl-1H-indol-3-yl)-2-cyanoacrylic Acid

ID: ALA4793546

Chembl Id: CHEMBL4793546

PubChem CID: 137374807

Max Phase: Preclinical

Molecular Formula: C19H14N2O2

Molecular Weight: 302.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C19H14N2O2/c20-11-15(19(22)23)10-16-13-21(12-14-6-2-1-3-7-14)18-9-5-4-8-17(16)18/h1-10,13H,12H2,(H,22,23)/b15-10+

Standard InChI Key:  PPKOZKHGVCZFNB-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA4793546

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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: 302.33

Molecular Weight (Monoisotopic): 302.1055

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 66.02

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.67

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.07

References

1. Liu X,Flores AA,Situ L,Gu W,Ding H,Christofk HR,Lowry WE,Jung ME.  (2021)  Development of Novel Mitochondrial Pyruvate Carrier Inhibitors to Treat Hair Loss.,  64  (4.0): [PMID:33534563] [10.1021/acs.jmedchem.0c01570]

2. Puri S, Juvale K..  (2020)  Monocarboxylate transporter 1 and 4 inhibitors as potential therapeutics for treating solid tumours: A review with structure-activity relationship insights.,  199  [PMID:32388280] [10.1016/j.ejmech.2020.112393]

Source

Source(1):

• Scientific Literature