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ID: ALA4438024
Max Phase: Preclinical
Molecular Formula: C10H18Cl2N4
Molecular Weight: 229.74
Molecule Type: Unknown
Associated Items:
ID: ALA4438024
Max Phase: Preclinical
Molecular Formula: C10H18Cl2N4
Molecular Weight: 229.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: ClC/C=C/C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
Standard InChI: InChI=1S/C10H18ClN4.ClH/c11-3-1-2-4-15-8-12-5-13(9-15)7-14(6-12)10-15;/h1-2H,3-10H2;1H/q+1;/p-1/b2-1+;
Standard InChI Key: AXSUDOUXNCTJMM-TYYBGVCCSA-M
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 229.74 | Molecular Weight (Monoisotopic): 229.1215 | AlogP: 0.29 | #Rotatable Bonds: 3 |
Polar Surface Area: 9.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: -2.58 | CX LogD: -2.58 |
Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.39 | Np Likeness Score: 0.17 |
1. Narayan S, Ramisetti S, Jaiswal AS, Law BK, Singh-Pillay A, Singh P, Amin S, Sharma AK.. (2019) ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells., 161 [PMID:30384048] [10.1016/j.ejmech.2018.10.052] |
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