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N-(6-bromonaphthalen-2-yl)-6-fluoroquinazolin-4-amine
ID: ALA5281227
Max Phase: Preclinical
Molecular Formula: C18H11BrFN3
Molecular Weight: 368.21
Associated Items:
Names and Identifiers
Canonical SMILES: Fc1ccc2ncnc(Nc3ccc4cc(Br)ccc4c3)c2c1
Standard InChI: InChI=1S/C18H11BrFN3/c19-13-3-1-12-8-15(5-2-11(12)7-13)23-18-16-9-14(20)4-6-17(16)21-10-22-18/h1-10H,(H,21,22,23)
Standard InChI Key: YBXZQZFKQKGWMD-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
-2.8511 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -1.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -0.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 -2.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -0.4109 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 2.0624 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
8 7 2 0
9 8 1 0
10 9 2 0
4 10 1 0
7 11 1 0
11 12 1 0
1 13 1 0
14 12 2 0
15 14 1 0
16 15 2 0
17 16 1 0
18 17 2 0
12 18 1 0
16 19 1 0
20 19 2 0
21 20 1 0
22 21 2 0
17 22 1 0
20 23 1 0
M END
Associated Targets(Human)
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 |
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: 368.21 | Molecular Weight (Monoisotopic): 367.0120 | AlogP: 5.43 | #Rotatable Bonds: 2 |
Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 3.14 | CX LogP: 5.36 | CX LogD: 5.36 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -1.51 |
References
1. Elsocht M, Giron P, De Grève J, Ballet S.. (2023) Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells., 79 [PMID:36410591] [10.1016/j.bmcl.2022.129066] |