ID: ALA504700
PubChem CID: 44560074
Max Phase: Preclinical
Molecular Formula: C64H94N18O19
Molecular Weight: 1419.56
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Standard InChI: InChI=1S/C64H94N18O19/c1-6-32(4)52(80-58(94)42(24-34-27-70-38-12-8-7-11-36(34)38)77-55(91)40(17-20-51(87)88)73-57(93)43(26-50(68)86)76-54(90)37(65)29-83)61(97)75-41(16-19-49(67)85)62(98)81-21-9-13-46(81)59(95)72-33(5)53(89)78-44(23-31(2)3)63(99)82-22-10-14-47(82)60(96)74-39(15-18-48(66)84)56(92)79-45(64(100)101)25-35-28-69-30-71-35/h7-8,11-12,27-28,30-33,37,39-47,52,70,83H,6,9-10,13-26,29,65H2,1-5H3,(H2,66,84)(H2,67,85)(H2,68,86)(H,69,71)(H,72,95)(H,73,93)(H,74,96)(H,75,97)(H,76,90)(H,77,91)(H,78,89)(H,79,92)(H,80,94)(H,87,88)(H,100,101)/t32-,33-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
Standard InChI Key: WSCMXXPDFJXAGQ-VVMGYPGNSA-N
Molfile:
RDKit 2D
101105 0 0 0 0 0 0 0 0999 V2000
-2.4710 -14.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4230 -15.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 -16.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -15.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -15.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 -15.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 -15.1741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 -15.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -14.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 -15.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -16.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 -16.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -17.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -16.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -15.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -15.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -16.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -15.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 -14.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 -13.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 -12.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -12.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -12.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -14.9130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -15.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 -14.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 -14.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0737 -16.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5405 -16.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8121 -16.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 -16.6668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9478 -17.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 -17.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 -18.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5530 -18.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 -18.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4364 -17.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -15.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 -14.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9266 -15.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8740 -15.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0876 -13.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 -13.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -13.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2967 -12.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5643 -14.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3027 -15.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9405 -13.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9885 -14.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3507 -15.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6649 -16.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7175 -17.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0272 -17.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4559 -17.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7268 -14.9269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4673 -14.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8384 -13.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5239 -13.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1826 -15.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9477 -15.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8415 -15.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2661 -13.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9778 -13.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6998 -12.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9681 -14.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 -13.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4064 -13.8580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1233 -13.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5519 -13.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8350 -13.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1284 -12.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8453 -12.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8551 -11.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5571 -12.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8298 -14.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4420 -15.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3063 -14.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2015 -14.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3681 -16.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1388 -15.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4730 -16.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8561 -15.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6154 -15.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1678 -16.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2739 -15.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7183 -14.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4898 -13.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5920 -13.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3657 -12.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9457 -12.6570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0290 -15.2808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6912 -15.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5509 -14.6709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4442 -15.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5849 -16.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0164 -16.8914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4771 -17.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9736 -18.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1985 -17.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2308 -17.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1073 -15.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 7 1 0
10 15 1 0
18 24 1 0
27 38 1 0
41 46 1 0
49 55 1 0
58 62 1 0
66 67 1 0
70 75 1 0
78 82 1 0
85 91 1 0
94101 1 0
2 1 1 6
2 4 1 0
4 3 2 0
2 5 1 0
5 6 1 0
7 8 1 0
8 10 1 0
10 9 2 0
8 11 1 6
11 12 1 0
12 13 2 0
12 14 1 0
15 16 1 0
16 18 1 0
18 17 2 0
16 19 1 1
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
24 25 1 0
25 27 1 0
27 26 2 0
25 28 1 6
28 30 1 0
29 30 2 0
30 32 1 0
31 29 1 0
33 31 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
38 39 1 0
39 41 1 1
41 40 2 0
39 42 1 0
42 43 1 6
42 44 1 0
44 45 1 0
46 47 1 0
47 49 1 0
49 48 2 0
47 50 1 6
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
55 56 1 0
56 58 1 6
58 57 2 0
56 59 1 0
60 61 1 0
61 59 1 0
60 55 1 0
62 63 1 0
63 66 1 0
66 64 2 0
63 65 1 6
67 68 1 0
68 70 1 0
70 69 2 0
68 71 1 1
71 72 1 0
72 73 1 0
72 74 1 0
75 76 1 0
76 78 1 6
78 77 2 0
76 79 1 0
80 81 1 0
81 79 1 0
80 75 1 0
82 83 1 0
83 85 1 0
85 84 2 0
83 86 1 1
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
91 92 1 0
92 94 1 0
94 93 2 0
92 95 1 6
95100 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 2 0
100 96 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: Protein | 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: 1419.56 | Molecular Weight (Monoisotopic): 1418.6943 | 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. Chrencik JE, Brooun A, Recht MI, Nicola G, Davis LK, Abagyan R, Widmer H, Pasquale EB, Kuhn P.. (2007) Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition., 282 (50): [PMID:17897949] [10.1074/jbc.m706340200] |
Source(1):