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ID: ALA4175807
Max Phase: Preclinical
Molecular Formula: C28H24ClFN2O2
Molecular Weight: 474.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cl)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
Standard InChI: InChI=1S/C28H24ClFN2O2/c29-25-8-6-24(7-9-25)28(33)32(19-22-12-15-31-16-13-22)20-23-2-1-3-27(18-23)34-17-14-21-4-10-26(30)11-5-21/h1-13,15-16,18H,14,17,19-20H2
Standard InChI Key: FBJCRXMJZDRJQE-UHFFFAOYSA-N
Associated Targets(Human)
KMS-11 183 Activities
Glucose transporter 14755 Activities
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Molecule Features
| 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 |
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: 474.96 | Molecular Weight (Monoisotopic): 474.1510 | AlogP: 6.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -1.49 |
References
| 1. Wei C, Bajpai R, Sharma H, Heitmeier M, Jain AD, Matulis SM, Nooka AK, Mishra RK, Hruz PW, Schiltz GE, Shanmugam M.. (2017) Development of GLUT4-selective antagonists for multiple myeloma therapy., 139 [PMID:28837922] [10.1016/j.ejmech.2017.08.029] |
Source
Source(1):