ID: ALA2208228
PubChem CID: 71452581
Max Phase: Preclinical
Molecular Formula: C71H118N18O22
Molecular Weight: 1575.83
Molecule Type: Small molecule
Associated Items:
Synonyms: Rel-Neamphamide C | Rel-Neamphamide C|CHEMBL2208228
Canonical SMILES: CO[C@H](c1ccc(O)cc1)[C@H]1NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)C(C)C(C)C(N)=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2C1=O
Standard InChI: InChI=1S/C71H118N18O22/c1-32(2)29-34(5)54(95)37(8)59(99)82-44(31-48(72)92)61(101)80-42(17-15-26-78-70(74)75)55(96)56(97)66(106)84-50(35(6)36(7)58(73)98)63(103)86-52-39(10)111-69(109)47-19-13-14-28-89(47)68(108)53(57(110-12)40-20-22-41(91)23-21-40)87-62(102)46(24-25-49(93)94)88(11)67(107)45(30-33(3)4)83-60(100)43(18-16-27-79-71(76)77)81-64(104)51(38(9)90)85-65(52)105/h20-23,32-39,42-47,50-57,90-91,95-97H,13-19,24-31H2,1-12H3,(H2,72,92)(H2,73,98)(H,80,101)(H,81,104)(H,82,99)(H,83,100)(H,84,106)(H,85,105)(H,86,103)(H,87,102)(H,93,94)(H4,74,75,78)(H4,76,77,79)/t34-,35?,36?,37-,38+,39-,42+,43-,44+,45+,46+,47+,50?,51-,52-,53-,54-,55-,56-,57-/m1/s1
Standard InChI Key: BAYIUKNWFJLOEO-SZKMIYDASA-N
Molfile:
RDKit 2D
114116 0 0 0 0 0 0 0 0999 V2000
29.1418 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4273 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7129 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4273 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9984 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7129 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9984 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2839 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5695 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2839 -2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.5695 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5695 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8550 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1405 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4261 -2.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1405 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8550 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2839 -4.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2839 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9984 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5695 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8550 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1405 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4261 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7116 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9971 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.7116 -6.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9984 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7129 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4273 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7129 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.4273 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.1418 -5.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1418 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2853 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -7.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2853 -7.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2853 -5.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9998 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7142 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9998 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7142 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2853 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7142 -6.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -5.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1432 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8576 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1432 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.1432 -7.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.7142 -7.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.7142 -8.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9998 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -9.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.1432 -8.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2853 -8.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5708 -9.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -10.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8563 -11.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1418 -9.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.8576 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5721 -8.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8576 -9.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5721 -10.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5721 -11.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2866 -9.1626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.5721 -7.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.2866 -9.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0010 -8.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9961 -9.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7155 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0010 -7.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7155 -7.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2866 -7.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.4300 -8.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1445 -9.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8590 -8.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1445 -9.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7155 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4300 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4300 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1445 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1445 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1391 -7.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8528 -7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5682 -7.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5656 -6.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8513 -6.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2833 -7.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0010 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0010 -5.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.2866 -6.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.7139 -5.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7158 -4.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0032 -3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2869 -4.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2832 -5.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5695 -5.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5708 -6.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.4179 -4.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.5815 -7.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.4287 -5.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
1 5 1 0
5 6 1 0
5 7 1 6
6 8 1 0
6 9 1 1
8 10 1 6
8 11 1 0
11 12 2 0
11 13 1 0
14 13 1 6
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 2 0
15 21 1 0
22 21 1 6
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
23 31 1 6
23 32 1 0
32 33 1 0
32 34 1 1
33 35 2 0
33 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
42 44 1 0
42 45 2 0
38 46 1 0
38 47 2 0
48 46 1 6
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 1
49 53 1 0
49 54 2 0
55 53 1 0
55 56 1 0
55 57 1 0
57 58 1 1
57 59 1 0
56 60 2 0
56 61 1 0
61 62 1 0
62 63 1 1
62 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
66 73 1 0
73 74 1 0
73 75 1 6
75 76 1 0
76 77 1 0
76 80 1 0
74 78 1 0
74 79 2 0
78 81 1 0
78 82 1 0
81 83 1 6
81 84 1 0
84 85 1 0
84 86 2 0
83 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
91 85 1 0
91 92 1 0
92 93 1 6
93 94 1 0
92 95 1 0
95 96 2 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 2 0
100 95 1 0
98101 1 0
91102 1 0
102103 1 0
102104 2 0
103105 1 0
103109 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
109110 1 0
110111 2 0
51110 1 0
109112 1 1
91113 1 6
55114 1 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 1575.83 | Molecular Weight (Monoisotopic): 1574.8668 | 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. Tran TD, Pham NB, Fechner G, Zencak D, Vu HT, Hooper JN, Quinn RJ.. (2012) Cytotoxic cyclic depsipeptides from the Australian marine sponge Neamphius huxleyi., 75 (12): [PMID:23215348] [10.1021/np3006474] |
Source(1):