FLGALFKVASKVL
ID: ALA376068
PubChem CID: 9989088
Max Phase: Preclinical
Molecular Formula: C69H113N15O15
Molecular Weight: 1392.75
Molecule Type: Protein
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)O
Standard InChI: InChI=1S/C69H113N15O15/c1-38(2)31-50(79-60(89)47(72)34-45-23-15-13-16-24-45)61(90)73-36-55(86)74-43(11)58(87)78-51(32-39(3)4)64(93)80-52(35-46-25-17-14-18-26-46)65(94)76-48(27-19-21-29-70)62(91)83-56(41(7)8)67(96)75-44(12)59(88)82-54(37-85)66(95)77-49(28-20-22-30-71)63(92)84-57(42(9)10)68(97)81-53(69(98)99)33-40(5)6/h13-18,23-26,38-44,47-54,56-57,85H,19-22,27-37,70-72H2,1-12H3,(H,73,90)(H,74,86)(H,75,96)(H,76,94)(H,77,95)(H,78,87)(H,79,89)(H,80,93)(H,81,97)(H,82,88)(H,83,91)(H,84,92)(H,98,99)/t43-,44-,47-,48-,49-,50-,51-,52-,53-,54-,56-,57-/m0/s1
Standard InChI Key: HSOSLEVAKYTSLZ-JSIJMJNHSA-N
Molfile:
RDKit 2D
99100 0 0 1 0 0 0 0 0999 V2000
-5.3091 -4.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -4.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -4.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 -2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -2.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -2.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -4.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -5.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -6.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 -4.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 -3.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -4.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -4.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -3.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -4.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -4.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 -2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 -4.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -6.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -5.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 -4.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 -5.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2683 -6.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5560 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 -4.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6962 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4132 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 -2.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 -3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4132 -4.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1308 -5.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6997 -5.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5595 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2730 -4.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5595 -2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2730 -4.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7030 -4.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4165 -2.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4165 -3.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7030 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8456 -3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5591 -4.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5591 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8456 -2.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5591 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5591 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2726 -1.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9905 -4.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7040 -2.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7040 -3.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9905 -4.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7040 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2729 -5.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1336 -3.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8471 -4.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8471 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1336 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8471 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8471 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5647 -2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -3.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 -4.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 -3.6328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2686 -4.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 -3.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5561 -4.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6976 -0.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6976 -3.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8440 -4.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9882 -3.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4166 -5.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1324 -4.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2770 -0.3279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2746 -3.6286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4188 -4.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5647 -3.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0
2 5 1 1
5 7 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 6 1 0
12 14 1 0
14 13 2 0
12 15 1 6
15 16 1 0
16 17 1 0
16 18 1 0
19 21 1 0
21 20 2 0
22 25 1 0
25 23 2 0
22 24 1 6
26 28 1 0
28 27 2 0
26 29 1 1
29 30 1 0
30 31 1 0
30 32 1 0
33 35 1 0
35 34 2 0
33 36 1 6
36 38 1 0
37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 37 1 0
43 45 1 0
45 44 2 0
43 46 1 1
46 47 1 0
47 48 1 0
48 49 1 0
50 52 1 0
52 51 2 0
50 53 1 6
53 54 1 0
53 55 1 0
56 59 1 0
59 57 2 0
56 58 1 1
60 62 1 0
62 61 2 0
60 63 1 6
64 66 1 0
66 65 2 0
64 67 1 1
67 68 1 0
68 69 1 0
69 70 1 0
71 73 1 0
73 72 2 0
71 74 1 6
74 75 1 0
74 76 1 0
77 79 1 0
79 78 2 0
77 80 1 1
80 81 1 0
81 82 1 0
81 83 1 0
1 2 1 0
2 4 1 0
91 50 1 0
45 91 1 0
87 26 1 0
25 87 1 0
92 56 1 0
52 92 1 0
85 19 1 0
14 85 1 0
93 60 1 0
59 93 1 0
88 33 1 0
28 88 1 0
63 94 1 0
84 12 1 0
4 84 1 0
95 64 1 0
62 95 1 0
89 43 1 0
35 89 1 0
70 96 1 0
86 22 1 0
21 86 1 0
97 71 1 0
66 97 1 0
49 90 1 0
98 77 1 0
73 98 1 0
79 99 1 0
M ENDAlternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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: 1392.75 | Molecular Weight (Monoisotopic): 1391.8541 | 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: ┄ |
References
| 1. Won HS, Seo MD, Jung SJ, Lee SJ, Kang SJ, Son WS, Kim HJ, Park TK, Park SJ, Lee BJ.. (2006) Structural determinants for the membrane interaction of novel bioactive undecapeptides derived from gaegurin 5., 49 (16): [PMID:16884301] [10.1021/jm050996u] |
Source
Source(1):