ID: ALA3671356
Chembl Id: CHEMBL3671356
PubChem CID: 71677880
Max Phase: Preclinical
Molecular Formula: C28H26Cl2FN7O4S
Molecular Weight: 646.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4)C3)c(Cl)c2)cn1
Standard InChI: InChI=1S/C28H26Cl2FN7O4S/c1-37-13-17(11-35-37)16-2-3-23(20(30)8-16)43(41,42)19-10-22(25(39)36-27(15-32)4-5-27)38(14-19)26(40)28(6-7-34-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22,34H,4-7,10,14H2,1H3,(H,36,39)/t19-,22+,28?/m1/s1
Standard InChI Key: IJGGQKISOLMFMA-DMECFNKFSA-N
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 646.53 | Molecular Weight (Monoisotopic): 645.1128 | AlogP: 2.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 150.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.61 | CX Basic pKa: 6.29 | CX LogP: 1.65 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.40 | Np Likeness Score: -1.34 |
| 1. (2014) Azetidine derivatives, |
Source(1):
