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4-(4-((2S)-2-((tert-Butoxycarbonyl)amino)-3-((2-methoxy-5-((5,6,7-trimethoxy-4-oxochroman-3-yl)methyl)phenyl)amino)-3-oxopropyl)phenoxy)butanoic acid ID: ALA4448254
PubChem CID: 155519321
Max Phase: Preclinical
Molecular Formula: C38H46N2O12
Molecular Weight: 722.79
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1NC(=O)[C@H](Cc1ccc(OCCCC(=O)O)cc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C38H46N2O12/c1-38(2,3)52-37(45)40-27(18-22-10-13-25(14-11-22)50-16-8-9-31(41)42)36(44)39-26-19-23(12-15-28(26)46-4)17-24-21-51-29-20-30(47-5)34(48-6)35(49-7)32(29)33(24)43/h10-15,19-20,24,27H,8-9,16-18,21H2,1-7H3,(H,39,44)(H,40,45)(H,41,42)/t24?,27-/m0/s1
Standard InChI Key: FZEGFZNDTPUWER-WKDCXCOVSA-N
Molfile:
RDKit 2D
52 55 0 0 0 0 0 0 0 0999 V2000
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4.8866 -15.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 -14.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3268 -12.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4531 -16.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8836 -13.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8832 -13.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.0244 -14.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7381 -13.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7381 -13.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0183 -12.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3076 -13.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4518 -12.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1671 -13.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 -12.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1679 -11.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4541 -13.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4532 -11.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4527 -10.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7390 -11.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7334 -10.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8807 -12.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5960 -12.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3097 -12.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0250 -12.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3081 -11.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0
5 1 1 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 2 0
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7 8 2 0
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10 5 1 0
4 11 2 0
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8 14 1 0
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9 16 1 0
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3 18 1 0
18 19 1 0
19 20 2 0
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42 44 1 0
44 45 1 0
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40 48 1 0
48 49 1 0
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50 51 1 0
50 52 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 722.79Molecular Weight (Monoisotopic): 722.3051AlogP: 5.47#Rotatable Bonds: 16Polar Surface Area: 177.18Molecular Species: ACIDHBA: 11HBD: 3#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 3#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.15CX Basic pKa: ┄CX LogP: 4.68CX LogD: 1.61Aromatic Rings: 3Heavy Atoms: 52QED Weighted: 0.16Np Likeness Score: 0.23
References 1. Lee B, Sun W, Lee H, Basavarajappa H, Sulaiman RS, Sishtla K, Fei X, Corson TW, Seo SY.. (2016) Design, synthesis and biological evaluation of photoaffinity probes of antiangiogenic homoisoflavonoids., 26 (17): [PMID:27481561 ] [10.1016/j.bmcl.2016.07.043 ]