ID: ALA556576
Chembl Id: CHEMBL556576
PubChem CID: 44407852
Max Phase: Preclinical
Molecular Formula: C25H28ClN5O3
Molecular Weight: 445.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NCNC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
Standard InChI: InChI=1S/C25H27N5O3.ClH/c1-16-7-12-21(29-15-30-25(33)19-5-3-2-4-6-19)23(32)20(16)13-22(31)28-14-17-8-10-18(11-9-17)24(26)27;/h2-12,29,32H,13-15H2,1H3,(H3,26,27)(H,28,31)(H,30,33);1H
Standard InChI Key: RHLSMJCPCYCXIX-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: 445.52 | Molecular Weight (Monoisotopic): 445.2114 | AlogP: 2.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 140.33 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 11.50 | CX LogP: 1.82 | CX LogD: 0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.13 | Np Likeness Score: -0.60 |
| 1. Hanessian S, Therrien E, van Otterlo WA, Bayrakdarian M, Nilsson I, Fjellström O, Xue Y.. (2006) Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure., 16 (4): [PMID:16290930] [10.1016/j.bmcl.2005.10.082] |
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