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ID: ALA4532423
PubChem CID: 124108347
Max Phase: Preclinical
Molecular Formula: C22H27N5O2S2
Molecular Weight: 457.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)CN1CCOCC1)C2
Standard InChI: InChI=1S/C22H27N5O2S2/c1-14(12-26-7-9-29-10-8-26)27-6-4-16-19(13-27)31-21(24-15(2)28)20(16)22-25-17-11-23-5-3-18(17)30-22/h3,5,11,14H,4,6-10,12-13H2,1-2H3,(H,24,28)
Standard InChI Key: TWBKQBNBHMVXIA-UHFFFAOYSA-N
Molfile:
RDKit 2D 31 35 0 0 0 0 0 0 0 0999 V2000 12.0909 -8.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9048 -8.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8300 -7.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5379 -9.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 -9.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3220 -10.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 -11.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5925 -10.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2171 -11.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0734 -12.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2764 -12.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6519 -11.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6726 -12.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5145 -13.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1391 -14.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9217 -13.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5463 -14.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3629 -15.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5802 -15.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9810 -14.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4552 -12.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5951 -10.0423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5127 -10.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0294 -11.1385 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2395 -10.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -10.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 -9.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 -10.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -10.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5410 -11.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 -9.7947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 1 0 11 10 1 0 12 11 1 0 7 12 1 0 10 13 1 0 14 13 1 0 14 15 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 19 1 0 20 19 1 0 15 20 1 0 13 21 1 0 8 22 1 0 5 22 1 0 6 23 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 26 1 0 27 28 2 0 29 28 1 0 30 29 2 0 25 30 1 0 26 31 1 0 23 31 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: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 457.63 | Molecular Weight (Monoisotopic): 457.1606 | AlogP: 3.46 | #Rotatable Bonds: 5 |
Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.57 | CX Basic pKa: 7.38 | CX LogP: 2.44 | CX LogD: 2.14 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -2.02 |
1. (2018) Compounds for the modulation of myc activity, |
Source(1):