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2-Amino-N-(2-chloro-5-(6-(3-(methylamino)propoxy)pyridin-3-yl)phenyl)oxazole-4-carboxamide ID: ALA4474352
PubChem CID: 135188124
Max Phase: Preclinical
Molecular Formula: C19H20ClN5O3
Molecular Weight: 401.85
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
Standard InChI: InChI=1S/C19H20ClN5O3/c1-22-7-2-8-27-17-6-4-13(10-23-17)12-3-5-14(20)15(9-12)24-18(26)16-11-28-19(21)25-16/h3-6,9-11,22H,2,7-8H2,1H3,(H2,21,25)(H,24,26)
Standard InChI Key: OCFTWEQEAQHUFX-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
6.9156 -9.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5091 -8.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0579 -8.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8099 -8.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7246 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5294 -8.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5294 -7.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2245 -8.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9440 -8.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9440 -7.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6392 -6.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3587 -7.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3587 -8.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6392 -8.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0538 -8.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0538 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7774 -9.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4684 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4684 -8.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7774 -8.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1920 -9.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9115 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6067 -9.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3262 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0172 -9.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7408 -9.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2245 -6.8005 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7001 -8.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
1 5 1 0
4 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
9 14 2 0
13 15 1 0
16 15 1 0
16 17 2 0
18 17 1 0
19 18 2 0
20 19 1 0
15 20 2 0
18 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
10 27 1 0
2 28 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: 401.85Molecular Weight (Monoisotopic): 401.1255AlogP: 3.21#Rotatable Bonds: 8Polar Surface Area: 115.30Molecular Species: BASEHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.98CX Basic pKa: 10.10CX LogP: 2.41CX LogD: -0.18Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: -1.58
References 1. (2018) Oxazole derivatives for use in the treatment of cancer,