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ID: ALA4872645
PubChem CID: 164623538
Max Phase: Preclinical
Molecular Formula: C10H13N3O3
Molecular Weight: 223.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)N(C)/N=N/c1ccc(CO)cc1
Standard InChI: InChI=1S/C10H13N3O3/c1-13(10(15)16-2)12-11-9-5-3-8(7-14)4-6-9/h3-6,14H,7H2,1-2H3/b12-11+
Standard InChI Key: XEIRWIOYOUELMY-VAWYXSNFSA-N
Molfile:
RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 30.2718 -4.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2707 -5.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9787 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6884 -5.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6855 -4.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9769 -4.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3917 -4.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1009 -4.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5626 -5.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8552 -5.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1472 -5.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4398 -5.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1466 -6.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4405 -4.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7318 -5.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0244 -5.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 12 14 2 0 12 15 1 0 15 16 1 0 M END
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 223.23 | Molecular Weight (Monoisotopic): 223.0957 | AlogP: 1.88 | #Rotatable Bonds: 3 |
Polar Surface Area: 74.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.98 | CX LogD: 1.98 |
Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.40 |
1. Walunj D, Thankarajan E, Prasad C, Tuchinsky H, Baldan S, Sherman MY, Patsenker L, Gellerman G.. (2021) Targeted methylation facilitates DNA double strand breaks and enhances cancer suppression: A DNA intercalating/methylating dual-action chimera Amonafidazene., 225 [PMID:34507011] [10.1016/j.ejmech.2021.113811] |
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