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[5-(5-chloro-2-methylbenzoxazol-6-yl)(2-thienyl)]-N-(2-chlorophenyl)carboxamide
ID: ALA3729771
PubChem CID: 56847660
Max Phase: Preclinical
Molecular Formula: C19H12Cl2N2O2S
Molecular Weight: 403.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4Cl)s3)cc2o1
Standard InChI: InChI=1S/C19H12Cl2N2O2S/c1-10-22-15-9-13(21)11(8-16(15)25-10)17-6-7-18(26-17)19(24)23-14-5-3-2-4-12(14)20/h2-9H,1H3,(H,23,24)
Standard InChI Key: GOPUDJORJSHVES-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
-4.9669 0.8711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2259 3.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4631 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9507 0.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3461 3.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8387 2.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4460 1.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9374 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8217 2.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2145 3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7231 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2374 5.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3452 0.0000 Cl 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
5 1 1 0
2 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
5 10 1 0
10 11 2 0
11 12 1 0
12 20 2 0
19 13 2 0
13 10 1 0
9 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 9 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 19 1 0
22 24 1 0
18 25 1 0
11 26 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Calculated Properties
Molecular Weight: 403.29 | Molecular Weight (Monoisotopic): 401.9997 | AlogP: 6.42 | #Rotatable Bonds: 3 |
Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.88 | CX Basic pKa: 0.71 | CX LogP: 5.30 | CX LogD: 5.30 |
Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.69 |
References
1. (2012) Compounds that modulate intracellular calcium, |