N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine

ID: ALA5189912

PubChem CID: 3447990

Max Phase: Preclinical

Molecular Formula: C22H21N3S

Molecular Weight: 359.50

Names and Identifiers

Canonical SMILES:  CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C22H21N3S/c1-15-21(18-7-3-4-8-19(18)24-15)22(25-20-9-5-6-14-23-20)16-10-12-17(26-2)13-11-16/h3-14,22,24H,1-2H3,(H,23,25)

Standard InChI Key:  BULDSMXGVHSVEQ-UHFFFAOYSA-N

Molfile:  

 
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    1.8930    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4074   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.1764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.9628    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:

   

   ALA5189912

   N-[(2-methyl-1H-indol-3-yl)-(4-methylsulfanylphenyl)methyl]pyridin-2-amine

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: 359.50

Molecular Weight (Monoisotopic): 359.1456

AlogP: 5.79

#Rotatable Bonds: 5

Polar Surface Area: 40.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.52

CX LogP: 5.26

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -1.33

References

1. Feng X, Yan Z, Zhou F, Lou J, Lyu X, Ren X, Zeng Z, Liu C, Zhang S, Zhu D, Huang H, Yang J, Zhao Y..  (2022)  Discovery of a selective and covalent small-molecule inhibitor of BFL-1 protein that induces robust apoptosis in cancer cells.,  236  [PMID:35385805] [10.1016/j.ejmech.2022.114327]

2. Li X, Dou J, You Q, Jiang Z..  (2021)  Inhibitors of BCL2A1/Bfl-1 protein: Potential stock in cancer therapy.,  220  [PMID:34034128] [10.1016/j.ejmech.2021.113539]

Source

Source(1):

• Scientific Literature