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ID: ALA3318842
PubChem CID: 118709170
Max Phase: Preclinical
Molecular Formula: C62H80Cl2F2N2O6
Molecular Weight: 1058.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C62H80Cl2F2N2O6/c63-53-31-27-51(28-32-53)61(39-45-67(46-40-61)43-17-19-57(69)49-23-35-55(65)36-24-49)73-59(71)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-60(72)74-62(52-29-33-54(64)34-30-52)41-47-68(48-42-62)44-18-20-58(70)50-25-37-56(66)38-26-50/h23-38H,1-22,39-48H2
Standard InChI Key: ZUOIZLRETXHGDT-UHFFFAOYSA-N
Molfile:
RDKit 2D 74 79 0 0 0 0 0 0 0 0999 V2000 8.1204 -14.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -14.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5330 -15.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 -16.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 -16.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -17.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 -17.7657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1363 -17.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -17.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 -16.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3498 -17.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1628 -17.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5681 -16.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1543 -15.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 -15.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3852 -16.3426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -18.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -18.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 -19.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -19.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 -19.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -18.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -19.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -20.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 -21.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -21.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -20.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 -22.0158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 -0.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -3.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -3.2581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -1.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4452 -0.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4370 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 1.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 2.0493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2695 -1.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0477 -2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 -2.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 -3.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4684 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0639 -5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 -5.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 -6.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -7.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 -7.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 -8.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0881 -9.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5007 -9.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0962 -10.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 -11.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1043 -12.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 -12.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 -13.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -14.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 4 9 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 7 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 21 1 0 25 28 1 0 30 29 1 0 31 30 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 32 1 0 33 38 1 0 36 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 48 1 0 45 46 1 0 46 30 1 0 30 47 1 0 47 48 1 0 29 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 53 29 1 0 51 54 1 0 31 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 1 1 0 M END
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 1058.23 | Molecular Weight (Monoisotopic): 1056.5362 | AlogP: ┄ | #Rotatable Bonds: ┄ |
Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
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