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N,N,2-trimethyl-2-((2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)amino)propanamide
ID: ALA4539019
PubChem CID: 135390650
Max Phase: Preclinical
Molecular Formula: C18H20N6O
Molecular Weight: 336.40
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C)C(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
Standard InChI: InChI=1S/C18H20N6O/c1-18(2,17(25)24(3)4)23-16-13-7-10-20-11-14(13)21-15(22-16)12-5-8-19-9-6-12/h5-11H,1-4H3,(H,21,22,23)
Standard InChI Key: XXSWNVBGGCJPQR-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
16.5378 -2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9505 -3.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3589 -2.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6645 -3.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3848 -7.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7972 -6.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0611 -4.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7972 -4.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9422 -4.8814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6783 -6.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6783 -6.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4997 -4.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3833 -5.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0611 -5.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2356 -6.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2368 -3.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1200 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9422 -5.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4997 -5.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1208 -6.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2356 -4.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3905 -3.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6598 -4.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0936 -3.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3996 -2.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
18 9 2 0
4 22 1 0
6 14 2 0
17 20 2 0
15 19 2 0
18 10 1 0
12 21 2 0
19 12 1 0
18 15 1 0
7 14 1 0
21 16 1 0
10 11 1 0
5 20 1 0
11 5 2 0
21 9 1 0
13 17 1 0
8 7 2 0
19 6 1 0
16 2 1 0
2 4 1 0
12 8 1 0
13 10 2 0
4 23 2 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: 336.40 | Molecular Weight (Monoisotopic): 336.1699 | AlogP: 2.37 | #Rotatable Bonds: 4 |
Polar Surface Area: 83.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.31 | CX LogP: 1.50 | CX LogD: 1.50 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.22 |
References
1. (2018) 6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, |