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ID: ALA3604627
Max Phase: Preclinical
Molecular Formula: C29H28ClN4O5P
Molecular Weight: 542.53
Molecule Type: Small molecule
Associated Items:
ID: ALA3604627
Max Phase: Preclinical
Molecular Formula: C29H28ClN4O5P
Molecular Weight: 542.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)c2ccc(NC(CCc3ccc(N)nc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2C1=O.Cl
Standard InChI: InChI=1S/C29H27N4O5P.ClH/c1-33-28(34)24-15-14-21(18-25(24)29(33)35)32-27(17-13-20-12-16-26(30)31-19-20)39(36,37-22-8-4-2-5-9-22)38-23-10-6-3-7-11-23;/h2-12,14-16,18-19,27,32H,13,17H2,1H3,(H2,30,31);1H
Standard InChI Key: OQPWCMVPRSVOOV-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: 542.53 | Molecular Weight (Monoisotopic): 542.1719 | AlogP: 5.61 | #Rotatable Bonds: 10 |
Polar Surface Area: 123.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.20 | CX Basic pKa: 6.64 | CX LogP: 4.51 | CX LogD: 4.44 |
Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -0.29 |
1. Aoyama H, Ijuin R, Kato JY, Urushiyama S, Tetsuhashi M, Hashimoto Y, Yokomatsu T.. (2015) Discovery of non-competitive thrombin inhibitor derived from competitive tryptase inhibitor skeleton: Shift in molecular recognition resulted from skeletal conversion of carboxylate into phosphonate., 25 (17): [PMID:26122211] [10.1016/j.bmcl.2015.06.039] |
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