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ID: ALA5270661
Max Phase: Preclinical
Molecular Formula: C24H21N5O8S
Molecular Weight: 539.53
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(N2NC(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
Standard InChI: InChI=1S/C24H21N5O8S/c1-2-37-24(31)16-5-9-18(10-6-16)28-23(30)22(21(27-28)15-3-11-19(12-4-15)29(32)33)26-25-17-7-13-20(14-8-17)38(34,35)36/h3-14,21,25,27H,2H2,1H3,(H,34,35,36)/b26-22-
Standard InChI Key: XKRLRKPWCOJNPU-ROMGYVFFSA-N
Molfile:
RDKit 2D 38 41 0 0 0 0 0 0 0 0999 V2000 -3.9555 2.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 2.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 3.2640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 2.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 3.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 3.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 1.6141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 0.7889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 0.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -0.4078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 0.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 1.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6237 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -3.9787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3204 -3.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 2.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 0.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 1 6 1 0 6 5 2 0 1 7 1 0 7 8 1 0 7 9 2 0 7 10 2 0 4 11 1 0 11 12 1 0 13 14 1 0 12 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 13 18 2 0 17 19 1 0 15 20 1 0 21 19 2 0 22 21 1 0 23 22 2 0 24 23 1 0 25 24 2 0 19 25 1 0 26 20 2 0 27 26 1 0 28 27 2 0 29 28 1 0 30 29 2 0 20 30 1 0 28 31 1 0 31 32 1 0 31 33 2 0 23 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 M CHG 2 31 1 32 -1 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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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: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 539.53 | Molecular Weight (Monoisotopic): 539.1111 | AlogP: 3.08 | #Rotatable Bonds: 8 |
Polar Surface Area: 180.54 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: -2.42 | CX Basic pKa: ┄ | CX LogP: 2.42 | CX LogD: 0.66 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -1.01 |
1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
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