N-methyl-2-(4-(3-methyl-2-(pyridin-4-yl)-1H-indol-5-yl)piperidin-1-yl)ethan-1-amine

ID: ALA5189004

Chembl Id: CHEMBL5189004

PubChem CID: 134329690

Max Phase: Preclinical

Molecular Formula: C22H28N4

Molecular Weight: 348.49

Names and Identifiers

Canonical SMILES:  CNCCN1CCC(c2ccc3[nH]c(-c4ccncc4)c(C)c3c2)CC1

Standard InChI:  InChI=1S/C22H28N4/c1-16-20-15-19(17-7-12-26(13-8-17)14-11-23-2)3-4-21(20)25-22(16)18-5-9-24-10-6-18/h3-6,9-10,15,17,23,25H,7-8,11-14H2,1-2H3

Standard InChI Key:  ZBGVVAPPHFFRLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189004

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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: 348.49

Molecular Weight (Monoisotopic): 348.2314

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 43.95

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.95

CX LogP: 3.06

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.66

References

1. Sreekantha RK, Mussari CP, Dodd DS, Pasunoori L, Hegde S, Posy SL, Critton D, Ruepp S, Subramanian M, Salter-Cid LM, Tagore DM, Sarodaya S, Dudhgaonkar S, Poss MA, Schieven GL, Carter PH, Macor JE, Dyckman AJ..  (2022)  Identification of 2-Pyridinylindole-Based Dual Antagonists of Toll-like Receptors 7 and 8 (TLR7/8).,  13  (5.0): [PMID:35586440] [10.1021/acsmedchemlett.2c00049]

Source

Source(1):

• Scientific Literature