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rac-4-((1-hydroxy-5-methoxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)methyl)-2-(pyridin-3-ylmethoxy)benzimidamide hydrochloride ID: ALA4547455
PubChem CID: 155553630
Max Phase: Preclinical
Molecular Formula: C22H23BClN3O4
Molecular Weight: 403.25
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
Standard InChI: InChI=1S/C22H22BN3O4.ClH/c1-28-16-5-7-19-18(11-16)21(30-23(19)27)10-14-4-6-17(22(24)25)20(9-14)29-13-15-3-2-8-26-12-15;/h2-9,11-12,21,27H,10,13H2,1H3,(H3,24,25);1H
Standard InChI Key: CZCQHLKWYANBTR-UHFFFAOYSA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
35.6873 -6.1766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36.9307 -3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9295 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6445 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3611 -4.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3583 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6427 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6443 -5.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9295 -6.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.3589 -6.2256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.6387 -2.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0765 -4.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7905 -4.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5059 -4.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5025 -5.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2170 -6.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9320 -5.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9281 -4.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.2130 -4.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9219 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8357 -1.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.0278 -1.1197 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
36.1739 -2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6203 -1.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8159 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5640 -2.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1227 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9249 -3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6879 -0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.8738 -4.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0679 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
4 8 1 0
8 9 2 0
8 10 1 0
7 11 1 0
5 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
11 20 1 0
20 21 1 0
21 22 1 0
22 24 1 0
23 20 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
22 29 1 0
27 30 1 0
30 31 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 403.25Molecular Weight (Monoisotopic): 403.1703AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 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 ]
