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ID: ALA462317
Max Phase: Preclinical
Molecular Formula: C26H22O9
Molecular Weight: 478.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C26H22O9/c1-30-16-11-10-15(12-17(16)35-26(29)14-8-6-5-7-9-14)23-25(33-4)22(28)20-18(34-23)13-19(31-2)24(32-3)21(20)27/h5-13,27H,1-4H3
Standard InChI Key: ZOSSZDQPAOYKCU-UHFFFAOYSA-N
Associated Targets(Human)
Col2 437 Activities
HUVEC 11049 Activities
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KB 17409 Activities
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LNCaP 8286 Activities
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Lu1 576 Activities
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
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Mechanisms of Action
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Properties
| Molecular Weight: 478.45 | Molecular Weight (Monoisotopic): 478.1264 | AlogP: 4.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 0.76 |
References
| 1. Díaz F, Chávez D, Lee D, Mi Q, Chai HB, Tan GT, Kardono LB, Riswan S, Fairchild CR, Wild R, Farnsworth NR, Cordell GA, Pezzuto JM, Kinghorn AD.. (2003) Cytotoxic flavone analogues of vitexicarpin, a constituent of the leaves of Vitex negundo., 66 (6): [PMID:12828478] [10.1021/np0300784] |
Source
Source(1):