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ID: ALA5206049
Max Phase: Preclinical
Molecular Formula: C32H25N3O4S
Molecular Weight: 547.64
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)=O)cc1
Standard InChI: InChI=1S/C32H25N3O4S/c1-20(36)22-12-14-23(15-13-22)29-26(31(38)39-2)17-33-32-35(29)30(37)28(40-32)16-24-19-34(18-21-8-4-3-5-9-21)27-11-7-6-10-25(24)27/h3-17,19,29H,18H2,1-2H3/b28-16-/t29-/m1/s1
Standard InChI Key: BEDANICFXXGTCR-UBMKPUGCSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Bcl-xL/Bcl-2-like protein 11 53 Activities
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BCL2/BID 18 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 547.64 | Molecular Weight (Monoisotopic): 547.1566 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.18 | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.95 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):