ID: ALA520220
Chembl Id: CHEMBL520220
Max Phase: Preclinical
Molecular Formula: C33H34N4O3
Molecular Weight: 534.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
Standard InChI: InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1
Standard InChI Key: IEGUQQKIFBYXLG-CDIXLCFRSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 534.66 | Molecular Weight (Monoisotopic): 534.2631 | AlogP: 7.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 5.04 | CX LogP: 5.77 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: 1.48 |
| 1. Watanabe N, Yamamoto K, Ihshikawa H, Yagi A, Sakata K, Brinen LS, Clardy J. (1993) New Chlorophyll-A-Related Compounds Isolated as Antioxidants from Marine Bivalves, 56 (3): [10.1021/np50093a001] |
| 2. Kurihara H, Kagawa Y, Konno R, Kim SM, Takahashi K.. (2014) Lipoxygenase inhibitors derived from marine macroalgae., 24 (5): [PMID:24495846] [10.1016/j.bmcl.2014.01.046] |
| 3. Zhu W, Wang LX, Chen DY, Gao YH, Yan YJ, Wu XF, Wang M, Han YP, Chen ZL.. (2018) Synthesis and biological evaluation of 173-dicarboxylethyl-pyropheophorbide-a amide derivatives for photodynamic therapy., 28 (16): [PMID:29279274] [10.1016/j.bmcl.2017.12.034] |
| 4. Gao YH, Zhu XX, Zhu W, Wu D, Chen DY, Yan YJ, Wu XF, O'Shea DF, Chen ZL.. (2020) Synthesis and evaluation of novel chlorophyll a derivatives as potent photosensitizers for photodynamic therapy., 187 [PMID:31846830] [10.1016/j.ejmech.2019.111959] |
| 5. Song M, Liu G, Liu Y, Cheng Z, Lin H, Liu J, Wu Z, Xue J, Hong W, Huang M, Li J, Xu P.. (2021) Using porphyrins as albumin-binding molecules to enhance antitumor efficacies and reduce systemic toxicities of antimicrobial peptides., 217 [PMID:33751980] [10.1016/j.ejmech.2021.113382] |
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