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SID24798308
ID: ALA1600223
Cas Number: 76151-23-0
PubChem CID: 969256
Product Number: B388841, Order Now?
Max Phase: Preclinical
Molecular Formula: C16H15N3S
Molecular Weight: 281.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(-n2c(S)nnc2Cc2ccccc2)c1
Standard InChI: InChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)19-15(17-18-16(19)20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
Standard InChI Key: YYXSEJIFRYPETQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-3.1525 -1.8226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -1.5926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -2.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -2.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3679 -2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -1.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -2.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -3.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -2.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 -3.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -3.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
2 5 1 0
2 6 1 0
2 7 1 0
3 4 1 0
3 5 2 0
4 7 2 0
5 8 1 0
6 9 2 0
6 10 1 0
8 11 1 0
9 12 1 0
10 13 2 0
11 15 2 0
11 16 1 0
12 14 2 0
12 17 1 0
13 14 1 0
15 18 1 0
16 19 2 0
18 20 2 0
19 20 1 0
M END Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 281.38 | Molecular Weight (Monoisotopic): 281.0987 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.00 | CX Basic pKa: 1.63 | CX LogP: 4.02 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
| 2. (2017) Dab2 inhibitors for the prevention and treatment of cystic fibrosis, |
