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ID: ALA4643110
PubChem CID: 156018245
Max Phase: Preclinical
Molecular Formula: C27H19Br5O9
Molecular Weight: 886.96
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)[C@](OC)(c2ccc(O)c(Br)c2)O[C@]1(OC)c1cc(Br)c(O)c(Br)c1
Standard InChI: InChI=1S/C27H19Br5O9/c1-38-25(37)21-20(11-6-15(29)22(34)16(30)7-11)24(36)27(40-3,12-4-5-19(33)14(28)8-12)41-26(21,39-2)13-9-17(31)23(35)18(32)10-13/h4-10,33-35H,1-3H3/t26-,27+/m1/s1
Standard InChI Key: CJNGFRCHYKKZKZ-SXOMAYOGSA-N
Molfile:
RDKit 2D 41 44 0 0 0 0 0 0 0 0999 V2000 5.0339 -15.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -15.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -15.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 -16.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -17.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -16.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -17.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -17.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -16.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -17.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -17.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -18.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 -17.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -17.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 -18.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -19.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -19.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -18.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 -19.9798 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 -19.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2217 -18.5540 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -15.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -15.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5249 -15.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9398 -15.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 -16.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -16.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9405 -17.3125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 -15.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 -15.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -14.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -14.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -15.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -15.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -15.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -14.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -14.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -14.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -13.4101 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -14.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -15.8852 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 1 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 1 11 12 1 0 5 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 13 18 1 0 17 19 1 0 16 20 1 0 15 21 1 0 3 22 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 22 27 1 0 26 28 1 0 25 29 1 0 3 30 1 1 30 31 1 0 2 32 2 0 33 1 1 0 34 33 2 0 35 34 1 0 36 35 2 0 37 36 1 0 38 37 2 0 33 38 1 0 37 39 1 0 36 40 1 0 35 41 1 0 M END
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Molecular Weight: 886.96 | Molecular Weight (Monoisotopic): 881.6946 | AlogP: 7.14 | #Rotatable Bonds: 6 |
Polar Surface Area: 131.75 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 6.05 | CX Basic pKa: ┄ | CX LogP: 9.51 | CX LogD: 7.45 |
Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: 0.56 |
1. Bae J, Cho E, Park JS, Won TH, Seo SY, Oh DC, Oh KB, Shin J.. (2020) Isocadiolides A-H: Polybrominated Aromatics from a Synoicum sp. Ascidian., 83 (2): [PMID:31967465] [10.1021/acs.jnatprod.9b00968] |
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