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ID: ALA2006834
Max Phase: Preclinical
Molecular Formula: C35H46N6O6
Molecular Weight: 646.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@]12c3[nH]c4ccc(OC)cc4c3CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
Standard InChI: InChI=1S/C35H46N6O6/c1-5-35-27(33(44)39-15-17-40(18-16-39)34(45)29-8-6-19-47-29)20-23(21-30(42)36-12-7-13-38(2)3)32(43)41(35)14-11-25-26-22-24(46-4)9-10-28(26)37-31(25)35/h6,8-10,19,22-23,27,37H,5,7,11-18,20-21H2,1-4H3,(H,36,42)/t23?,27-,35+/m1/s1
Standard InChI Key: KBHITNAOUFRUIY-IYXAGRJISA-N
Associated Targets(Human)
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
Geminin 128009 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: 646.79 | Molecular Weight (Monoisotopic): 646.3479 | AlogP: 2.84 | #Rotatable Bonds: 10 |
| Polar Surface Area: 131.43 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 0.75 | CX LogD: -1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.32 | Np Likeness Score: -0.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):