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ID: ALA4793812
Chembl Id: CHEMBL4793812
PubChem CID: 162672732
Max Phase: Preclinical
Molecular Formula: C29H31NO
Molecular Weight: 409.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccccc3)c2c2c1OC(C)(C)C=C2
Standard InChI: InChI=1S/C29H31NO/c1-19-16-24-23-17-21(28(2,3)4)12-13-25(23)30(18-20-10-8-7-9-11-20)26(24)22-14-15-29(5,6)31-27(19)22/h7-17H,18H2,1-6H3
Standard InChI Key: VHWCZQNZTSXSAO-UHFFFAOYSA-N
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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: 409.57 | Molecular Weight (Monoisotopic): 409.2406 | AlogP: 7.63 | #Rotatable Bonds: 2 |
Polar Surface Area: 14.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.00 | CX LogD: 8.00 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 0.50 |
1. Liu K,Zang Y,Shen C,Li C,Ma J,Yang J,Sun X,Chen X,Wang N,Zhang D. (2021) Synthesis and biological evaluation of pyranocarbazole derivatives as Anti-tumor agents., 33 [PMID:33316408] [10.1016/j.bmcl.2020.127739] |
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