ID: ALA4461533
Chembl Id: CHEMBL4461533
PubChem CID: 155528639
Max Phase: Preclinical
Molecular Formula: C21H19BCl2FN3O3
Molecular Weight: 425.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.N=C(N)c1ccc(C2Cc3cc(Cl)c(F)cc3B(O)O2)cc1OCc1cccnc1
Standard InChI: InChI=1S/C21H18BClFN3O3.ClH/c23-17-6-14-8-19(30-22(28)16(14)9-18(17)24)13-3-4-15(21(25)26)20(7-13)29-11-12-2-1-5-27-10-12;/h1-7,9-10,19,28H,8,11H2,(H3,25,26);1H
Standard InChI Key: LYGOCJOSRHVHRY-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 425.66 | Molecular Weight (Monoisotopic): 425.1114 | AlogP: ┄ | #Rotatable Bonds: ┄ |
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| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Walker AL, Denis A, Bingham RP, Bouillot A, Edgar EV, Ferrie A, Holmes DS, Laroze A, Liddle J, Fouchet MH, Moquette A, Nassau P, Pearce AC, Polyakova O, Smith KJ, Thomas P, Thorpe JH, Trottet L, Wang Y, Hovnanian A.. (2019) Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors., 29 (20): [PMID:31521475] [10.1016/j.bmcl.2019.126675] |
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