ID: ALA3186405
Chembl Id: CHEMBL3186405
PubChem CID: 49853131
Max Phase: Preclinical
Molecular Formula: C17H21N5S
Molecular Weight: 327.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N2CCN(c3ccc(N)cc3)CC2)c1
Standard InChI: InChI=1S/C17H21N5S/c1-13-6-7-19-16(12-13)20-17(23)22-10-8-21(9-11-22)15-4-2-14(18)3-5-15/h2-7,12H,8-11,18H2,1H3,(H,19,20,23)
Standard InChI Key: UUNUACRXGMDWSP-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 327.46 | Molecular Weight (Monoisotopic): 327.1518 | AlogP: 2.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.94 | CX LogP: 3.01 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -1.75 |
| 1. PubChem BioAssay data set, |
Source(1):
