ID: ALA4848194
PubChem CID: 164614897
Max Phase: Preclinical
Molecular Formula: C57H72N10O14P2
Molecular Weight: 1183.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CC(=O)N1C[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC[C@@H](O)P(=O)(N[C@@H](Cc2ccccc2)C(=O)OCC)N[C@@H](Cc2ccccc2)C(=O)OCC)C1)N[C@@H](Cc1ccccc1)C(=O)OCC
Standard InChI: InChI=1S/C57H72N10O14P2/c1-5-77-53(71)42(29-38-21-13-9-14-22-38)62-82(75,63-43(54(72)78-6-2)30-39-23-15-10-16-24-39)36-48(68)66-33-46(67-37-59-50-51(67)60-57(58)61-52(50)70)47(34-66)81-35-49(69)83(76,64-44(55(73)79-7-3)31-40-25-17-11-18-26-40)65-45(56(74)80-8-4)32-41-27-19-12-20-28-41/h9-28,37,42-47,49,69H,5-8,29-36H2,1-4H3,(H2,62,63,75)(H2,64,65,76)(H3,58,60,61,70)/t42-,43-,44-,45-,46+,47+,49-/m0/s1
Standard InChI Key: UQKYQIAIDWDOPN-QUXSEMTLSA-N
Molfile:
RDKit 2D
83 89 0 0 0 0 0 0 0 0999 V2000
15.1649 -5.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1649 -6.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8749 -6.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8749 -5.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5889 -5.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5888 -6.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3700 -6.5068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8543 -5.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3700 -5.1765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8749 -4.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4523 -6.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6261 -7.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1428 -7.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6259 -8.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4123 -8.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4123 -7.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3696 -9.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5661 -9.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9249 -10.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7494 -10.0233 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.7496 -9.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0791 -7.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8315 -7.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4985 -6.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2551 -7.2438 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.4130 -6.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8347 -7.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7432 -10.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5719 -10.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.0790 -7.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4653 -6.4408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2604 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4627 -7.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0265 -11.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9872 -10.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4748 -5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2714 -5.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8887 -4.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1032 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5211 -3.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8465 -6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6431 -6.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2234 -7.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0185 -6.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2334 -6.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6438 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8521 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0246 -8.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2883 -8.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7261 -7.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6761 -8.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4976 -8.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8854 -9.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4125 -9.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2371 -9.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6208 -10.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1828 -10.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3549 -10.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9730 -10.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3161 -10.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0243 -12.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5993 -11.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8880 -10.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1719 -11.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1649 -12.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8830 -12.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5987 -12.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3075 -12.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3013 -13.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7347 -12.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5719 -11.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9872 -12.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8096 -10.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2249 -11.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0473 -11.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4627 -12.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2249 -10.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5728 -12.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9831 -13.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8108 -13.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2219 -12.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8081 -12.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5845 -13.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 2 0
3 6 1 0
5 4 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
4 10 2 0
2 11 1 0
12 7 1 1
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 12 1 0
14 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 2 0
16 22 1 6
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 1
25 27 2 0
20 28 1 0
20 29 1 0
25 30 1 0
25 31 1 0
31 32 1 0
30 33 1 0
28 34 1 0
29 35 1 0
32 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
32 41 1 6
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 42 1 0
33 48 1 6
33 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
48 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 54 1 0
34 60 1 6
34 61 1 0
60 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 62 1 0
61 68 1 0
68 69 1 0
61 70 2 0
35 71 1 6
71 72 1 0
35 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
73 77 2 0
72 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 72 1 0
69 83 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1183.21 | Molecular Weight (Monoisotopic): 1182.4705 | 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: ┄ |
| 1. Keough DT, Wun SJ, Baszczyňski O, Eng WS, Špaček P, Panjikar S, Naesens L, Pohl R, Rejman D, Hocková D, Ferrero RL, Guddat LW.. (2021) Helicobacter pylori Xanthine-Guanine-Hypoxanthine Phosphoribosyltransferase-A Putative Target for Drug Discovery against Gastrointestinal Tract Infections., 64 (9.0): [PMID:33891818] [10.1021/acs.jmedchem.0c02184] |
Source(1):