ID: ALA2204998
Chembl Id: CHEMBL2204998
Cas Number: 1346704-13-9
PubChem CID: 67466175
Max Phase: Preclinical
Molecular Formula: C29H35N7O2
Molecular Weight: 513.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
Standard InChI: InChI=1S/C29H35N7O2/c1-18(2)36-26-14-22(21-6-7-27(30-15-21)35-10-8-34(5)9-11-35)13-23(25(26)17-32-36)28(37)31-16-24-19(3)12-20(4)33-29(24)38/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,31,37)(H,33,38)
Standard InChI Key: BAVPIUIORBFWSR-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: 513.65 | Molecular Weight (Monoisotopic): 513.2852 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 7.52 | CX LogP: 2.34 | CX LogD: 1.98 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.76 |
| 1. Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH.. (2012) Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2., 3 (12): [PMID:24900432] [10.1021/ml3003346] |
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