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ID: ALA4446405
Max Phase: Preclinical
Molecular Formula: C15H21ClN4
Molecular Weight: 257.36
Molecule Type: Unknown
Associated Items:
ID: ALA4446405
Max Phase: Preclinical
Molecular Formula: C15H21ClN4
Molecular Weight: 257.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C(=C/c1ccccc1)\C[N+]12CN3CN(CN(C3)C1)C2.[Cl-]
Standard InChI: InChI=1S/C15H21N4.ClH/c1-2-5-15(6-3-1)7-4-8-19-12-16-9-17(13-19)11-18(10-16)14-19;/h1-7H,8-14H2;1H/q+1;/p-1/b7-4+;
Standard InChI Key: TVVHIGKXWKVHSK-KQGICBIGSA-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: 257.36 | Molecular Weight (Monoisotopic): 257.1761 | AlogP: 1.21 | #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: -1.44 | CX LogD: -1.44 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 0.12 |
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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