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2-(methoxycarbonylamino)-1H-benzo[d]imidazol-5-yl 2,6-dichlorobenzenesulfonate ID: ALA4538461
PubChem CID: 87123415
Max Phase: Preclinical
Molecular Formula: C15H11Cl2N3O5S
Molecular Weight: 416.24
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)Nc1nc2cc(OS(=O)(=O)c3c(Cl)cccc3Cl)ccc2[nH]1
Standard InChI: InChI=1S/C15H11Cl2N3O5S/c1-24-15(21)20-14-18-11-6-5-8(7-12(11)19-14)25-26(22,23)13-9(16)3-2-4-10(13)17/h2-7H,1H3,(H2,18,19,20,21)
Standard InChI Key: RHTMVMVHTOFWNI-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
6.4137 -6.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -5.7327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -6.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4276 -5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4264 -6.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1345 -6.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1327 -5.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8413 -5.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8416 -6.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6202 -6.8005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1013 -6.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -5.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9185 -6.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3268 -5.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1440 -5.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9179 -4.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5523 -4.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 -5.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3044 -5.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 -4.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8922 -4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 -5.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -6.5505 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0164 -4.0998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 8 1 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
15 17 1 0
4 18 1 0
18 2 1 0
2 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
24 25 1 0
20 26 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: 416.24Molecular Weight (Monoisotopic): 414.9796AlogP: 3.82#Rotatable Bonds: 4Polar Surface Area: 110.38Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.57CX Basic pKa: 3.99CX LogP: 4.23CX LogD: 4.22Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.63Np Likeness Score: -1.18
References 1. Ugolini A, Kenigsberg M, Rak A, Vallée F, Houtmann J, Lowinski M, Capdevila C, Khider J, Albert E, Martinet N, Nemecek C, Grapinet S, Bacqué E, Roesner M, Delaisi C, Calvet L, Bonche F, Semiond D, Egile C, Goulaouic H, Schio L.. (2016) Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844)., 59 (15): [PMID:27355974 ] [10.1021/acs.jmedchem.6b00280 ]