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ID: ALA2041667
PubChem CID: 53372688
Max Phase: Preclinical
Molecular Formula: C26H26ClN3O2S2
Molecular Weight: 512.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=S)c1ccccc1Cl
Standard InChI: InChI=1S/C26H26ClN3O2S2/c1-26(2,3)17-11-9-16(10-12-17)23(31)30-25(34)28-18-13-14-21(22(15-18)32-4)29-24(33)19-7-5-6-8-20(19)27/h5-15H,1-4H3,(H,29,33)(H2,28,30,31,34)
Standard InChI Key: XTFLOZSHTTWOKI-UHFFFAOYSA-N
Molfile:
RDKit 2D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.2755 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 -1.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -0.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 0.8215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 0.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 0.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 2.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 2.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.0170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 11 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 28 33 1 0 24 34 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 512.10 | Molecular Weight (Monoisotopic): 511.1155 | AlogP: 6.56 | #Rotatable Bonds: 5 |
Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 9.99 | CX Basic pKa: ┄ | CX LogP: 7.58 | CX LogD: 7.58 |
Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.81 |
1. Burgeson JR, Moore AL, Boutilier JK, Cerruti NR, Gharaibeh DN, Lovejoy CE, Amberg SM, Hruby DE, Tyavanagimatt SR, Allen RD, Dai D.. (2012) SAR analysis of a series of acylthiourea derivatives possessing broad-spectrum antiviral activity., 22 (13): [PMID:22664128] [10.1016/j.bmcl.2012.05.035] |
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