2-(4-(2-(5-methoxypyridin-3-yl)-3-methyl-1H-indol-5-yl)piperidin-1-yl)-N-methylethan-1-amine

ID: ALA5192984

Chembl Id: CHEMBL5192984

PubChem CID: 168285778

Max Phase: Preclinical

Molecular Formula: C23H30N4O

Molecular Weight: 378.52

Names and Identifiers

Canonical SMILES:  CNCCN1CCC(c2ccc3[nH]c(-c4cncc(OC)c4)c(C)c3c2)CC1

Standard InChI:  InChI=1S/C23H30N4O/c1-16-21-13-18(17-6-9-27(10-7-17)11-8-24-2)4-5-22(21)26-23(16)19-12-20(28-3)15-25-14-19/h4-5,12-15,17,24,26H,6-11H2,1-3H3

Standard InChI Key:  YMCRZNLISMOPNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192984

   ---

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: 378.52

Molecular Weight (Monoisotopic): 378.2420

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 53.18

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.95

CX LogP: 2.90

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.63

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