ID: ALA4635254
Chembl Id: CHEMBL4635254
Cas Number: 1032350-13-2
PubChem CID: 46930998
Product Number: M129684
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N5O
Molecular Weight: 407.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
Standard InChI: InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H
Standard InChI Key: HWUHTJIKQZZBRA-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 407.48 | Molecular Weight (Monoisotopic): 407.1746 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.93 | CX Basic pKa: 9.31 | CX LogP: 3.93 | CX LogD: 2.38 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.49 |
| 1. Jeong DH, Kwak SC, Lee MS, Yoon KH, Kim JY, Lee CH.. (2020) Betulinic Acid Inhibits RANKL-Induced Osteoclastogenesis via Attenuating Akt, NF-κB, and PLCγ2-Ca2+ Signaling and Prevents Inflammatory Bone Loss., 83 (4): [PMID:32237724] [10.1021/acs.jnatprod.9b01212] |
| 2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
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| 4. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. Huang J, Chen L, Wu J, Ai D, Zhang JQ, Chen TG, Wang L.. (2022) Targeting the PI3K/AKT/mTOR Signaling Pathway in the Treatment of Human Diseases: Current Status, Trends, and Solutions., 65 (24.0): [PMID:36503229] [10.1021/acs.jmedchem.2c01070] |
| 7. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
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