ID: ALA142860
Max Phase: Preclinical
Molecular Formula: C23H17N5S
Molecular Weight: 395.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Sc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C23H17N5S/c1-15-14-22(20-8-4-5-9-21(20)24-15)29-17-12-10-16(11-13-17)18-6-2-3-7-19(18)23-25-27-28-26-23/h2-14H,1H3,(H,25,26,27,28)
Standard InChI Key: MIYSAJJNPTZKNJ-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 395.49 | Molecular Weight (Monoisotopic): 395.1205 | AlogP: 5.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.35 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 4.84 | CX LogP: 6.02 | CX LogD: 5.02 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.14 |
| 1. Norman MH, Smith HD, Andrews CW, Tang FL, Cowan CL, Steffen RP.. (1995) 4-(Heteroarylthio)-2-biphenylyltetrazoles as nonpeptide angiotensin II antagonists., 38 (23): [PMID:7473594] [10.1021/jm00023a006] |
| 2. Naik P, Murumkar P, Giridhar R, Yadav MR.. (2010) Angiotensin II receptor type 1 (AT1) selective nonpeptidic antagonists--a perspective., 18 (24): [PMID:21071232] [10.1016/j.bmc.2010.10.043] |
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