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ID: ALA2144744
Max Phase: Preclinical
Molecular Formula: C23H40N6O4
Molecular Weight: 464.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)NC1CCCCC1
Standard InChI: InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21+/m1/s1
Standard InChI Key: WMEBRZUCENJNIY-OPYAIIAOSA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Rap guanine nucleotide exchange factor 3 15528 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
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Properties
| Molecular Weight: 464.61 | Molecular Weight (Monoisotopic): 464.3111 | AlogP: 1.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.69 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):