ID: ALA4551058
Chembl Id: CHEMBL4551058
PubChem CID: 155554899
Max Phase: Preclinical
Molecular Formula: C30H30N4O3S
Molecular Weight: 526.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)c1cc(-c2ccccc2)c(C(c2ccccc2)c2ccccc2)s1)C(=O)O
Standard InChI: InChI=1S/C30H30N4O3S/c31-30(32)33-18-10-17-24(29(36)37)34-28(35)25-19-23(20-11-4-1-5-12-20)27(38-25)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,26H,10,17-18H2,(H,34,35)(H,36,37)(H4,31,32,33)/t24-/m0/s1
Standard InChI Key: AQOXPCVLOWHDHY-DEOSSOPVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 526.66 | Molecular Weight (Monoisotopic): 526.2039 | AlogP: 5.04 | #Rotatable Bonds: 11 |
| Polar Surface Area: 128.30 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 12.00 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.11 | Np Likeness Score: -0.26 |
| 1. Rowley JA, Reid RC, Poon EKY, Wu KC, Lim J, Lohman RJ, Hamidon JK, Yau MK, Halili MA, Durek T, Iyer A, Fairlie DP.. (2020) Potent Thiophene Antagonists of Human Complement C3a Receptor with Anti-Inflammatory Activity., 63 (2): [PMID:31910011] [10.1021/acs.jmedchem.9b00927] |
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