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ID: ALA4548563
Max Phase: Preclinical
Molecular Formula: C30H34N2O
Molecular Weight: 438.62
Molecule Type: Unknown
Associated Items:
ID: ALA4548563
Max Phase: Preclinical
Molecular Formula: C30H34N2O
Molecular Weight: 438.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12
Standard InChI: InChI=1S/C30H34N2O/c1-4-9-28(33)31-17-16-30(20-24-12-7-10-22(2)18-24)26-14-5-6-15-27(26)32(29(30)31)21-25-13-8-11-23(3)19-25/h5-8,10-15,18-19,29H,4,9,16-17,20-21H2,1-3H3
Standard InChI Key: LDSGCJRQPKDJDQ-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 |
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Molecular Weight: 438.62 | Molecular Weight (Monoisotopic): 438.2671 | AlogP: 6.16 | #Rotatable Bonds: 6 |
Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.44 | CX LogD: 7.44 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.03 |
1. Zheng S, Zhu R, Zhou X, Chen L, Bai H, Zhang J.. (2019) Synthesis and biological evaluation of calycanthaceous alkaloid analogs., 27 (21): [PMID:31521458] [10.1016/j.bmc.2019.115088] |
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