ID: ALA1688889
Chembl Id: CHEMBL1688889
PubChem CID: 9956238
Max Phase: Preclinical
Molecular Formula: C24H34ClN7O3
Molecular Weight: 467.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
Standard InChI: InChI=1S/C24H33N7O3.ClH/c1-15(2)34-18-10-8-9-17(13-18)25-24(33)27-23(32)20-14-19-16(3)28-31(7)22(19)26-21(20)30(6)12-11-29(4)5;/h8-10,13-15H,11-12H2,1-7H3,(H2,25,27,32,33);1H
Standard InChI Key: CXQUYODBFIUPEH-UHFFFAOYSA-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 |
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| Molecular Weight: 467.57 | Molecular Weight (Monoisotopic): 467.2645 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.62 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.05 | CX Basic pKa: 8.63 | CX LogP: 2.59 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.99 |
| 1. Laborde E, Macsata RW, Meng F, Peterson BT, Robinson L, Schow SR, Simon RJ, Xu H, Baba K, Inagaki H, Ishiwata Y, Jomori T, Matsumoto Y, Miyachi A, Nakamura T, Okamoto M, Handel TM, Bernard CC.. (2011) Discovery, optimization, and pharmacological characterization of novel heteroaroylphenylureas antagonists of C-C chemokine ligand 2 function., 54 (6): [PMID:21341682] [10.1021/jm1012903] |
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