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N,N-dimethyl-2-(6-(4-(trifluoromethyl)phenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)acetamide
ID: ALA4462496
PubChem CID: 155529107
Max Phase: Preclinical
Molecular Formula: C18H16F3N3O
Molecular Weight: 347.34
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)C(=O)Cn1ccc2ncc(-c3ccc(C(F)(F)F)cc3)cc21
Standard InChI: InChI=1S/C18H16F3N3O/c1-23(2)17(25)11-24-8-7-15-16(24)9-13(10-22-15)12-3-5-14(6-4-12)18(19,20)21/h3-10H,11H2,1-2H3
Standard InChI Key: YSCVIQRLEWNJPX-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
5.6364 -23.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -24.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -24.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3415 -22.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0501 -23.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0549 -24.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8349 -24.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3123 -23.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8272 -23.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0920 -25.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8923 -25.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 -26.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4355 -24.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6061 -26.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9496 -26.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -24.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2214 -24.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -24.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 -25.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -25.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9298 -25.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 -25.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 -25.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 -26.5337 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -26.1171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
7 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
12 15 1 0
2 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
19 22 1 0
22 23 1 0
22 24 1 0
22 25 1 0
M END
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 347.34 | Molecular Weight (Monoisotopic): 347.1245 | AlogP: 3.81 | #Rotatable Bonds: 3 |
Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 4.34 | CX LogP: 3.11 | CX LogD: 3.11 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.76 |
References
1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA.. (2019) 1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators., 10 (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542] |