ID: ALA34965
Chembl Id: CHEMBL34965
PubChem CID: 9924967
Max Phase: Preclinical
Molecular Formula: C18H26N6O2
Molecular Weight: 358.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
Standard InChI: InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m1/s1
Standard InChI Key: ATNZXIACLONSSN-RQJABVFESA-N
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| 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 |
| 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: 358.45 | Molecular Weight (Monoisotopic): 358.2117 | AlogP: 1.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.17 | CX Basic pKa: 5.40 | CX LogP: 2.69 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.56 |
| 1. Chu-Moyer MY, Ballinger WE, Beebe DA, Coutcher JB, Day WW, Li J, Oates PJ, Weekly RM.. (2002) SAR and species/stereo-selective metabolism of the sorbitol dehydrogenase inhibitor, CP-470,711., 12 (11): [PMID:12031323] [10.1016/s0960-894x(02)00208-1] |
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