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ID: ALA4104867
Max Phase: Preclinical
Molecular Formula: C31H40FN3O5
Molecular Weight: 553.68
Molecule Type: Small molecule
Associated Items:
ID: ALA4104867
Max Phase: Preclinical
Molecular Formula: C31H40FN3O5
Molecular Weight: 553.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)C(=O)[C@@H](N)C(C)C)c3cc(F)ccc32)cc(OC)c1OC
Standard InChI: InChI=1S/C31H40FN3O5/c1-18(2)29(33)31(37)35(5)12-11-34(4)28(36)17-24-19(3)23(22-10-9-21(32)16-25(22)24)13-20-14-26(38-6)30(40-8)27(15-20)39-7/h9-10,13-16,18,29H,11-12,17,33H2,1-8H3/b23-13-/t29-/m0/s1
Standard InChI Key: AYRBQFLGJHIPCB-NPGHDISISA-N
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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: 553.68 | Molecular Weight (Monoisotopic): 553.2952 | AlogP: 4.47 | #Rotatable Bonds: 11 |
Polar Surface Area: 94.33 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 3.14 | CX LogD: 2.00 |
Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.44 | Np Likeness Score: -0.49 |
1. Mathew B, Hobrath JV, Connelly MC, Kiplin Guy R, Reynolds RC.. (2017) Diverse amide analogs of sulindac for cancer treatment and prevention., 27 (20): [PMID:28935266] [10.1016/j.bmcl.2017.09.022] |
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